CID 479997

.beta.-cyclodextrin(2-o-ch2ph)7(so3na)14

Structural Information

Molecular Formula
C91H112O77S14
SMILES
C1=CC=C(C=C1)CO[C@@H]2[C@H](C3[C@H](O[C@@H]2O[C@@H]4[C@H](O[C@@H](C([C@H]4OS(=O)(=O)O)OCC5=CC=CC=C5)OC6[C@H](OC([C@@H]([C@H]6OS(=O)(=O)O)OCC7=CC=CC=C7)OC8[C@H](OC([C@@H]([C@H]8OS(=O)(=O)O)OCC9=CC=CC=C9)OC1[C@H](OC([C@@H]([C@H]1OS(=O)(=O)O)OCC1=CC=CC=C1)OC1[C@H](OC([C@@H]([C@H]1OS(=O)(=O)O)OCC1=CC=CC=C1)OC1[C@H](OC(O3)[C@@H]([C@H]1OS(=O)(=O)O)OCC1=CC=CC=C1)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C91H112O77S14/c92-169(93,94)141-43-57-64-71(162-176(113,114)115)78(134-36-50-22-8-1-9-23-50)85(148-57)155-65-58(44-142-170(95,96)97)149-87(79(72(65)163-177(116,117)118)135-37-51-24-10-2-11-25-51)157-67-60(46-144-172(101,102)103)151-89(81(74(67)165-179(122,123)124)137-39-53-28-14-4-15-29-53)159-69-62(48-146-174(107,108)109)153-91(83(76(69)167-181(128,129)130)139-41-55-32-18-6-19-33-55)161-70-63(49-147-175(110,111)112)154-90(84(77(70)168-182(131,132)133)140-42-56-34-20-7-21-35-56)160-68-61(47-145-173(104,105)106)152-88(82(75(68)166-180(125,126)127)138-40-54-30-16-5-17-31-54)158-66-59(45-143-171(98,99)100)150-86(156-64)80(73(66)164-178(119,120)121)136-38-52-26-12-3-13-27-52/h1-35,57-91H,36-49H2,(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)/t57-,58-,59-,60-,61-,62-,63-,64-,65?,66?,67?,68?,69?,70?,71+,72+,73+,74+,75+,76+,77+,78?,79-,80-,81-,82-,83-,84-,85-,86-,87?,88?,89?,90?,91?/m1/s1
InChIKey
OKAAACQUCYYXOC-LSQUYQQGSA-N
Compound name
[(5R,8R,10R,11R,13R,15R,20R,25R,30R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,48S,49R)-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-36,38,40,42,44,46,48-heptasulfooxy-5,10,15,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-20-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2884.0938 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2885.1011 312.1
[M+Na]+ 2907.0830 314.3
[M-H]- 2883.0865 313.0
[M+NH4]+ 2902.1276 313.0
[M+K]+ 2923.0570 312.7
[M+H-H2O]+ 2867.0911 312.5
[M+HCOO]- 2929.0920 313.0
[M+CH3COO]- 2943.1077 313.0
[M+Na-2H]- 2905.0685 313.4
[M]+ 2884.0933 313.8
[M]- 2884.0943 313.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.