CID 9547478

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

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@](C3=C)(C)O)O)C
InChI
InChI=1S/C28H46O3/c1-19(9-7-15-26(3,4)30)24-13-14-25-21(10-8-16-27(24,25)5)11-12-22-17-23(29)18-28(6,31)20(22)2/h11-12,19,23-25,29-31H,2,7-10,13-18H2,1,3-6H3/b21-11+,22-12-/t19-,23-,24-,25+,27-,28+/m1/s1
InChIKey
QDNHALZCHBKBJU-SXDXDFLQSA-N
Compound name
(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-6-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.3447 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 211.7
[M+Na]+ 453.33392 212.7
[M-H]- 429.33742 212.4
[M+NH4]+ 448.37852 226.5
[M+K]+ 469.30786 205.7
[M+H-H2O]+ 413.34196 207.7
[M+HCOO]- 475.34290 215.4
[M+CH3COO]- 489.35855 225.8
[M+Na-2H]- 451.31937 204.9
[M]+ 430.34415 203.5
[M]- 430.34525 203.5
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.