CID 5284302

24-nor-5beta-cholane-3alpha,12alpha,22,23-tetrol

Structural Information

Molecular Formula
C23H40O4
SMILES
C[C@@H]([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)C(CO)O
InChI
InChI=1S/C23H40O4/c1-13(20(26)12-24)17-6-7-18-16-5-4-14-10-15(25)8-9-22(14,2)19(16)11-21(27)23(17,18)3/h13-21,24-27H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20?,21-,22-,23+/m0/s1
InChIKey
MEGHYHKXGSKUIU-FFRQVMGHSA-N
Compound name
(3R,5R,8R,9S,10S,12S,13S,14S,17R)-17-[(2S)-3,4-dihydroxybutan-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

0
Patents

380.29266 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.29994 197.8
[M+Na]+ 403.28188 199.0
[M-H]- 379.28538 195.7
[M+NH4]+ 398.32648 215.5
[M+K]+ 419.25582 193.6
[M+H-H2O]+ 363.28992 193.6
[M+HCOO]- 425.29086 197.9
[M+CH3COO]- 439.30651 215.4
[M+Na-2H]- 401.26733 192.6
[M]+ 380.29211 188.0
[M]- 380.29321 188.0
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

No patent data available for this compound.