CID 102515247

5alpha-cholesta-7,24-dien-3-one

Structural Information

Molecular Formula
C27H42O
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)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/h7,10,19-20,23-25H,6,8-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1
InChIKey
LHHHZZHKUVLCJI-IINKENNYSA-N
Compound name
(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

382.32358 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.33086 202.5
[M+Na]+ 405.31280 204.5
[M-H]- 381.31630 205.3
[M+NH4]+ 400.35740 222.7
[M+K]+ 421.28674 197.5
[M+H-H2O]+ 365.32084 195.4
[M+HCOO]- 427.32178 208.6
[M+CH3COO]- 441.33743 225.6
[M+Na-2H]- 403.29825 196.7
[M]+ 382.32303 195.5
[M]- 382.32413 195.5
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.