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
trans-(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]+ 415.320676 208.3
[M+Na]+ 437.302618 209.0
[M-H]- 413.306124 209.0
[M+NH4]+ 432.347223 221.7
[M+K]+ 453.276558 201.2
[M+H-H2O]+ 397.310660 203.7
[M+HCOO]- 459.311601 212.6
[M+CH3COO]- 473.327251 222.0
[M+Na-2H]- 435.288066 200.4
[M]+ 414.31285142 198.4
[M]- 414.31394858 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