4-[(17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid (C25H30O8)

Structural Information

Molecular Formula

SMILES

CC12CC(=O)C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C

InChI

InChI=1S/C25H30O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-17,22,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)

InChIKey

IMWBZDUOZWSUQI-UHFFFAOYSA-N

Compound name

4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[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]+	459.201336	204.5
[M+Na]+	481.183278	208.8
[M-H]-	457.186784	205.8
[M+NH4]+	476.227883	221.6
[M+K]+	497.157218	205.6
[M+H-H2O]+	441.191320	200.3
[M+HCOO]-	503.192261	210.3
[M+CH3COO]-	517.207911	230.4
[M+Na-2H]-	479.168726	203.5
[M]+	458.19351142	204.4
[M]-	458.19460858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.201336

204.5

[M+Na]+

481.183278

208.8

[M-H]-

457.186784

205.8

[M+NH4]+

476.227883

221.6

[M+K]+

497.157218

205.6

[M+H-H2O]+

441.191320

200.3

[M+HCOO]-

503.192261

210.3

[M+CH3COO]-

517.207911

230.4

[M+Na-2H]-

479.168726

203.5

[M]+

458.19351142

204.4

[M]-

458.19460858

204.4

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

4-[(17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe