CID 157009921

Delta-5,7,22-cholestatrienol

Structural Information

Molecular Formula
C27H42O
SMILES
C[C@H](/C=C/CC(C)C)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,18-19,21,23-25,28H,7,11-17H2,1-5H3/b8-6+/t19-,21+,23?,24?,25?,26+,27-/m1/s1
InChIKey
RQOCXCFLRBRBCS-YWGHNDMRSA-N
Compound name
(3S,10R,13R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.32358 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.33086 203.0
[M+Na]+ 405.31280 205.4
[M-H]- 381.31630 204.9
[M+NH4]+ 400.35740 222.7
[M+K]+ 421.28674 198.1
[M+H-H2O]+ 365.32084 196.2
[M+HCOO]- 427.32178 209.0
[M+CH3COO]- 441.33743 223.6
[M+Na-2H]- 403.29825 197.9
[M]+ 382.32303 196.5
[M]- 382.32413 196.5
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.