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]+	433.258476	205.1
[M+Na]+	455.240418	206.0
[M-H]-	431.243924	206.1
[M+NH4]+	450.285023	221.7
[M+K]+	471.214358	202.1
[M+H-H2O]+	415.248460	199.7
[M+HCOO]-	477.249401	209.0
[M+CH3COO]-	491.265051	228.4
[M+Na-2H]-	453.225866	200.4
[M]+	432.25065142	200.2
[M]-	432.25174858	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.258476

205.1

[M+Na]+

455.240418

206.0

[M-H]-

431.243924

206.1

[M+NH4]+

450.285023

221.7

[M+K]+

471.214358

202.1

[M+H-H2O]+

415.248460

199.7

[M+HCOO]-

477.249401

209.0

[M+CH3COO]-

491.265051

228.4

[M+Na-2H]-

453.225866

200.4

[M]+

432.25065142

200.2

[M]-

432.25174858

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