CID 5289324

5-alpha-pregnane-3-beta-ol-hemisuccinate

Structural Information

Molecular Formula
C25H38O5
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
InChI
InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
InChIKey
UVTGFMKBPVLATL-DSOJQRAMSA-N
Compound name
4-[[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

418.2719 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.27918 204.4
[M+Na]+ 441.26112 205.2
[M-H]- 417.26462 205.5
[M+NH4]+ 436.30572 221.8
[M+K]+ 457.23506 201.1
[M+H-H2O]+ 401.26916 198.9
[M+HCOO]- 463.27010 207.9
[M+CH3COO]- 477.28575 226.8
[M+Na-2H]- 439.24657 199.1
[M]+ 418.27135 198.6
[M]- 418.27245 198.6
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.