PubChemLite - Hydroxydione hydrogen succinate (C25H36O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)O)C

InChI

InChI=1S/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/t15-,17+,18+,19+,20-,24+,25+/m1/s1

InChIKey

KLRNMIUKAXHHFS-ZILYODKUSA-N

Compound name

4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-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]+	433.25848	205.1
[M+Na]+	455.24042	206.0
[M-H]-	431.24392	206.1
[M+NH4]+	450.28502	221.7
[M+K]+	471.21436	202.1
[M+H-H2O]+	415.24846	199.7
[M+HCOO]-	477.24940	209.0
[M+CH3COO]-	491.26505	228.4
[M+Na-2H]-	453.22587	200.4
[M]+	432.25065	200.2
[M]-	432.25175	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.25848

205.1

[M+Na]+

455.24042

206.0

[M-H]-

431.24392

206.1

[M+NH4]+

450.28502

221.7

[M+K]+

471.21436

202.1

[M+H-H2O]+

415.24846

199.7

[M+HCOO]-

477.24940

209.0

[M+CH3COO]-

491.26505

228.4

[M+Na-2H]-

453.22587

200.4

[M]+

432.25065

200.2

[M]-

432.25175

200.2

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

Hydroxydione hydrogen succinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe