CID 5284277

5beta-cholest-25-en-3alpha-ol

Structural Information

Molecular Formula
C27H46O
SMILES
C[C@H](CCCC(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C27H46O/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/h19-25,28H,1,6-17H2,2-5H3/t19-,20-,21-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
RWHKYCDNDDPMGB-KKFSNPNRSA-N
Compound name
(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.35486 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.36214 205.3
[M+Na]+ 409.34408 205.6
[M-H]- 385.34758 206.2
[M+NH4]+ 404.38868 224.6
[M+K]+ 425.31802 198.6
[M+H-H2O]+ 369.35212 198.7
[M+HCOO]- 431.35306 208.2
[M+CH3COO]- 445.36871 225.1
[M+Na-2H]- 407.32953 198.3
[M]+ 386.35431 195.9
[M]- 386.35541 195.9
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.