CID 146157718

Sulfobutylether-beta-cyclodextrin

Structural Information

Molecular Formula
C46H78O37S
SMILES
CC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCCCCS(=O)(=O)O)CO)CO)CO)CO)CO)O)O
InChI
InChI=1S/C46H78O37S/c1-12-33-19(52)26(59)40(70-12)78-34-13(6-47)71-41(27(60)20(34)53)79-35-14(7-48)72-42(28(61)21(35)54)80-36-15(8-49)73-43(29(62)22(36)55)81-37-16(9-50)74-44(30(63)23(37)56)82-38-17(10-51)75-45(31(64)24(38)57)83-39-18(76-46(77-33)32(65)25(39)58)11-69-4-2-3-5-84(66,67)68/h12-65H,2-11H2,1H3,(H,66,67,68)
InChIKey
FUMUVTHFHJESOH-UHFFFAOYSA-N
Compound name
4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-35-methyl-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-5-yl]methoxy]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

273
References

0
Patents

1254.3943 Da
Monoisotopic Mass

-13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1255.4016 303.1
[M+Na]+ 1277.3835 321.4
[M-H]- 1253.3870 307.9
[M+NH4]+ 1272.4281 310.0
[M+K]+ 1293.3575 308.4
[M+H-H2O]+ 1237.3916 309.0
[M+HCOO]- 1299.3925 310.3
[M+CH3COO]- 1313.4082 310.8
[M+Na-2H]- 1275.3690 312.2
[M]+ 1254.3938 313.3
[M]- 1254.3948 313.3
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.