CID 9547480

(5z,7e)-(1s,3r)-18-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C28H46O3
SMILES
CC[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O
InChI
InChI=1S/C28H46O3/c1-6-28-16-8-10-21(11-12-22-17-23(29)18-26(30)20(22)3)25(28)14-13-24(28)19(2)9-7-15-27(4,5)31/h11-12,19,23-26,29-31H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1
InChIKey
OBCQYBYGAHCIIQ-JJWMBMNSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-ethyl-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-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

0
Patents

430.3447 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 213.6
[M+Na]+ 453.33392 213.5
[M-H]- 429.33742 214.0
[M+NH4]+ 448.37852 226.3
[M+K]+ 469.30786 206.1
[M+H-H2O]+ 413.34196 208.8
[M+HCOO]- 475.34290 217.3
[M+CH3COO]- 489.35855 226.3
[M+Na-2H]- 451.31937 205.2
[M]+ 430.34415 204.8
[M]- 430.34525 204.8
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.