CID 5284306

24-nor-5beta-cholane-3alpha,12alpha,23-triol

Structural Information

Molecular Formula
C23H40O3
SMILES
C[C@H](CCO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C23H40O3/c1-14(9-11-24)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)13-21(26)23(18,19)3/h14-21,24-26H,4-13H2,1-3H3/t14-,15-,16-,17+,18-,19+,20+,21+,22+,23-/m1/s1
InChIKey
JWKNPWJGFZVWMB-XQNRYLPDSA-N
Compound name
(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

364.29776 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.30504 195.1
[M+Na]+ 387.28698 197.2
[M-H]- 363.29048 194.4
[M+NH4]+ 382.33158 214.3
[M+K]+ 403.26092 191.0
[M+H-H2O]+ 347.29502 190.0
[M+HCOO]- 409.29596 197.6
[M+CH3COO]- 423.31161 214.3
[M+Na-2H]- 385.27243 190.8
[M]+ 364.29721 186.0
[M]- 364.29831 186.0
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

patents stripe