CID 171117842

3alpha,7beta,15beta-trihydroxy-5beta-pregnan-20-one

Structural Information

Molecular Formula
C21H34O4
SMILES
CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C21H34O4/c1-11(22)15-10-17(25)19-18-14(5-7-21(15,19)3)20(2)6-4-13(23)8-12(20)9-16(18)24/h12-19,23-25H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
XNAJGYZYRDOIBO-AKXHAFTQSA-N
Compound name
1-[(3R,5S,7S,8R,9S,10S,13S,14S,15R,17S)-3,7,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2457 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.252976 187.2
[M+Na]+ 373.234918 191.2
[M-H]- 349.238424 187.3
[M+NH4]+ 368.279523 207.2
[M+K]+ 389.208858 185.6
[M+H-H2O]+ 333.242960 182.9
[M+HCOO]- 395.243901 190.7
[M+CH3COO]- 409.259551 211.4
[M+Na-2H]- 371.220366 183.9
[M]+ 350.24515142 178.8
[M]- 350.24624858 178.8
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.