CID 5283764

(7e)-(3s)-9,10-seco-5(10),7-cholestadien-3-ol

Structural Information

Molecular Formula
C27H46O
SMILES
CC1=C(C[C@H](CC1)O)C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C
InChI
InChI=1S/C27H46O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12,19,21,24-26,28H,6-11,13-18H2,1-5H3/b22-12+/t21-,24+,25-,26+,27-/m1/s1
InChIKey
FYVXLKBEXSTYTK-HONSXLCOSA-N
Compound name
(1S)-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]ethyl]-4-methylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.35486 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.36214 205.7
[M+Na]+ 409.34408 205.8
[M-H]- 385.34758 208.9
[M+NH4]+ 404.38868 221.4
[M+K]+ 425.31802 199.6
[M+H-H2O]+ 369.35212 199.0
[M+HCOO]- 431.35306 214.1
[M+CH3COO]- 445.36871 224.4
[M+Na-2H]- 407.32953 196.7
[M]+ 386.35431 199.3
[M]- 386.35541 199.3
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.