CID 155802294

Nostocyclophane b

Structural Information

Molecular Formula
C42H64Cl2O11
SMILES
CCCC[C@@H]1CCC[C@@H](C[C@@H](C2=CC(=C([C@@H](CCC[C@@H](C[C@@H](C3=CC(=C1C(=C3)O)O)OC)Cl)CCCC)C(=C2)O[C@H]4C([C@H](C(C(O4)CO)O)O)O)O)OC)Cl
InChI
InChI=1S/C42H64Cl2O11/c1-5-7-11-24-13-9-15-29(44)22-34(53-4)27-19-32(48)38(35(20-27)54-42-41(51)40(50)39(49)36(23-45)55-42)25(12-8-6-2)14-10-16-28(43)21-33(52-3)26-17-30(46)37(24)31(47)18-26/h17-20,24-25,28-29,33-34,36,39-42,45-51H,5-16,21-23H2,1-4H3/t24-,25-,28+,29+,33+,34+,36?,39?,40+,41?,42-/m1/s1
InChIKey
QSSPVYZUPDQNSI-VDCRSBPBSA-N
Compound name
(2S,4S)-2-[[(2S,4S,8R,13S,15S,19R)-8,19-dibutyl-4,15-dichloro-21,24,26-trihydroxy-2,13-dimethoxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.38257 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.38985 286.1
[M+Na]+ 837.37179 294.4
[M-H]- 813.37529 280.8
[M+NH4]+ 832.41639 286.3
[M+K]+ 853.34573 273.7
[M+H-H2O]+ 797.37983 267.6
[M+HCOO]- 859.38077 287.2
[M+CH3COO]- 873.39642 289.5
[M+Na-2H]- 835.35724 291.9
[M]+ 814.38202 293.0
[M]- 814.38312 293.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.