CID 5283697

(5z,7e,22e)-(1s,3r)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](/C=C/CC(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/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h6,8,10-11,18,22-25,28-30H,2,7,9,12-17H2,1,3-5H3/b8-6+,20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
PVMSHKLGXLTEAP-VPJXIOEYSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-6-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

0
References

1
Patents

414.3134 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 208.3
[M+Na]+ 437.30262 209.0
[M-H]- 413.30612 209.0
[M+NH4]+ 432.34722 221.7
[M+K]+ 453.27656 201.2
[M+H-H2O]+ 397.31066 203.7
[M+HCOO]- 459.31160 212.6
[M+CH3COO]- 473.32725 222.0
[M+Na-2H]- 435.28807 200.4
[M]+ 414.31285 198.4
[M]- 414.31395 198.4
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

patents stripe