CID 5284307

24-nor-5beta-chol-22-ene-3alpha,7alpha,12alpha-triol

Structural Information

Molecular Formula
C23H38O3
SMILES
C[C@H](C=C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C23H38O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h5,13-21,24-26H,1,6-12H2,2-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKey
VLJOAPYLXOBUNB-ZTSBSJDLSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2821 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.28938 193.2
[M+Na]+ 385.27132 196.5
[M-H]- 361.27482 192.9
[M+NH4]+ 380.31592 212.8
[M+K]+ 401.24526 189.8
[M+H-H2O]+ 345.27936 188.6
[M+HCOO]- 407.28030 195.8
[M+CH3COO]- 421.29595 215.0
[M+Na-2H]- 383.25677 188.5
[M]+ 362.28155 183.9
[M]- 362.28265 183.9
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.