CID 5283773

(5z,7e,10e)-(3s)-19-methyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol

Structural Information

Molecular Formula
C28H46O
SMILES
C/C=C/1\CC[C@@H](C\C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)O
InChI
InChI=1S/C28H46O/c1-6-22-14-15-25(29)19-24(22)13-12-23-11-8-18-28(5)26(16-17-27(23)28)21(4)10-7-9-20(2)3/h6,12-13,20-21,25-27,29H,7-11,14-19H2,1-5H3/b22-6+,23-12+,24-13-/t21-,25+,26-,27+,28-/m1/s1
InChIKey
GIRFRBWCDSDWHK-CNYYUQMWSA-N
Compound name
(1S,3Z,4E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-ethylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.35486 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 209.2
[M+Na]+ 421.34408 208.6
[M-H]- 397.34758 211.9
[M+NH4]+ 416.38868 224.3
[M+K]+ 437.31802 201.2
[M+H-H2O]+ 381.35212 202.6
[M+HCOO]- 443.35306 216.1
[M+CH3COO]- 457.36871 225.0
[M+Na-2H]- 419.32953 198.8
[M]+ 398.35431 200.1
[M]- 398.35541 200.1
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.