CID 5283693

(5z,7e,22e)-(1s,3r,24r)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,24-triol

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](/C=C/[C@@H](C(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H42O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h8-10,13,17-18,22-26,28-30H,4,6-7,11-12,14-16H2,1-3,5H3/b13-8+,20-9+,21-10-/t18-,22-,23-,24+,25+,26+,27-/m1/s1
InChIKey
UBJWUTCRXGEEAN-VOILRYRGSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

414.3134 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 208.8
[M+Na]+ 437.30262 208.5
[M-H]- 413.30612 209.3
[M+NH4]+ 432.34722 221.8
[M+K]+ 453.27656 201.3
[M+H-H2O]+ 397.31066 203.9
[M+HCOO]- 459.31160 212.6
[M+CH3COO]- 473.32725 223.5
[M+Na-2H]- 435.28807 197.2
[M]+ 414.31285 198.0
[M]- 414.31395 198.0
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

patents stripe