PubChemLite - Pregnenolone succinate (C25H36O5)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C

InChI

InChI=1S/C25H36O5/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/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1

InChIKey

OZZAYJQNMKMUSD-DMISRAGPSA-N

Compound name

4-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	417.26358	203.3
[M+Na]+	439.24552	205.1
[M-H]-	415.24902	204.9
[M+NH4]+	434.29012	220.9
[M+K]+	455.21946	200.9
[M+H-H2O]+	399.25356	197.6
[M+HCOO]-	461.25450	208.4
[M+CH3COO]-	475.27015	226.3
[M+Na-2H]-	437.23097	198.9
[M]+	416.25575	198.9
[M]-	416.25685	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.26358

203.3

[M+Na]+

439.24552

205.1

[M-H]-

415.24902

204.9

[M+NH4]+

434.29012

220.9

[M+K]+

455.21946

200.9

[M+H-H2O]+

399.25356

197.6

[M+HCOO]-

461.25450

208.4

[M+CH3COO]-

475.27015

226.3

[M+Na-2H]-

437.23097

198.9

[M]+

416.25575

198.9

[M]-

416.25685

198.9

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

Pregnenolone succinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe