PubChemLite - Ccg-248728 (C25H34O6)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CCC2C(=O)COC(=O)CCC(=O)O)CCC4=CC(=O)CCC34C

InChI

InChI=1S/C25H34O6/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/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)

InChIKey

CYWICJWKZPXJSA-UHFFFAOYSA-N

Compound name

4-[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	431.24281	204.1
[M+Na]+	453.22475	205.9
[M-H]-	429.22825	205.7
[M+NH4]+	448.26935	220.8
[M+K]+	469.19869	202.0
[M+H-H2O]+	413.23279	198.5
[M+HCOO]-	475.23373	209.5
[M+CH3COO]-	489.24938	227.9
[M+Na-2H]-	451.21020	200.3
[M]+	430.23498	200.6
[M]-	430.23608	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.24281

204.1

[M+Na]+

453.22475

205.9

[M-H]-

429.22825

205.7

[M+NH4]+

448.26935

220.8

[M+K]+

469.19869

202.0

[M+H-H2O]+

413.23279

198.5

[M+HCOO]-

475.23373

209.5

[M+CH3COO]-

489.24938

227.9

[M+Na-2H]-

451.21020

200.3

[M]+

430.23498

200.6

[M]-

430.23608

200.6

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

Ccg-248728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe