Estrone 3-glucuronide (C24H30O8)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1

InChIKey

FJAZVHYPASAQKM-JBAURARKSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-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]+	447.201336	201.5
[M+Na]+	469.183278	204.7
[M-H]-	445.186784	204.5
[M+NH4]+	464.227883	212.8
[M+K]+	485.157218	201.9
[M+H-H2O]+	429.191320	195.6
[M+HCOO]-	491.192261	203.6
[M+CH3COO]-	505.207911	227.4
[M+Na-2H]-	467.168726	198.3
[M]+	446.19351142	196.6
[M]-	446.19460858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.201336

201.5

[M+Na]+

469.183278

204.7

[M-H]-

445.186784

204.5

[M+NH4]+

464.227883

212.8

[M+K]+

485.157218

201.9

[M+H-H2O]+

429.191320

195.6

[M+HCOO]-

491.192261

203.6

[M+CH3COO]-

505.207911

227.4

[M+Na-2H]-

467.168726

198.3

[M]+

446.19351142

196.6

[M]-

446.19460858

196.6

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

Estrone 3-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe