21-hydroxy-3,20-dioxopregn-4-en-19-oate (C21H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C(=O)O

InChI

InChI=1S/C21H28O5/c1-20-8-7-16-14(15(20)4-5-17(20)18(24)11-22)3-2-12-10-13(23)6-9-21(12,16)19(25)26/h10,14-17,22H,2-9,11H2,1H3,(H,25,26)/t14?,15?,16?,17-,20+,21-/m1/s1

InChIKey

RUPOMAOZPOVHQZ-TTYNRZOGSA-N

Compound name

(10S,13S,17S)-17-(2-hydroxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic 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]+	361.200936	186.4
[M+Na]+	383.182878	190.0
[M-H]-	359.186384	187.6
[M+NH4]+	378.227483	205.7
[M+K]+	399.156818	185.1
[M+H-H2O]+	343.190920	181.3
[M+HCOO]-	405.191861	192.5
[M+CH3COO]-	419.207511	212.3
[M+Na-2H]-	381.168326	184.8
[M]+	360.19311142	179.9
[M]-	360.19420858	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.200936

186.4

[M+Na]+

383.182878

190.0

[M-H]-

359.186384

187.6

[M+NH4]+

378.227483

205.7

[M+K]+

399.156818

185.1

[M+H-H2O]+

343.190920

181.3

[M+HCOO]-

405.191861

192.5

[M+CH3COO]-

419.207511

212.3

[M+Na-2H]-

381.168326

184.8

[M]+

360.19311142

179.9

[M]-

360.19420858

179.9

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

21-hydroxy-3,20-dioxopregn-4-en-19-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe