CID 3068062

(3-alpha,5-alpha,20s)-3-aminopregnane-17,20-diol hydrochloride

Structural Information

Molecular Formula
C21H37NO2
SMILES
C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)C)C)O)O
InChI
InChI=1S/C21H37NO2/c1-13(23)21(24)11-8-18-16-5-4-14-12-15(22)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,23-24H,4-12,22H2,1-3H3/t13-,14-,15+,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey
BSBNEYCJMRSMMT-OXSVGAIHSA-N
Compound name
(3R,5S,8R,9S,10S,13S,14S,17R)-3-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

335.28244 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.28972 186.0
[M+Na]+ 358.27166 189.2
[M-H]- 334.27516 186.5
[M+NH4]+ 353.31626 208.4
[M+K]+ 374.24560 183.3
[M+H-H2O]+ 318.27970 180.8
[M+HCOO]- 380.28064 191.0
[M+CH3COO]- 394.29629 192.8
[M+Na-2H]- 356.25711 184.3
[M]+ 335.28189 175.2
[M]- 335.28299 175.2
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