PubChemLite - 5-alpha-pregnane-3-beta-ol-hemisuccinate (C25H38O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe