PubChemLite - Estradiol-17beta-glucuronide (C24H32O8)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

InChI

InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

InChIKey

MTKNDAQYHASLID-QXYWQCSFSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-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]+	449.21700	202.8
[M+Na]+	471.19894	205.3
[M-H]-	447.20244	204.5
[M+NH4]+	466.24354	213.4
[M+K]+	487.17288	202.5
[M+H-H2O]+	431.20698	197.2
[M+HCOO]-	493.20792	203.2
[M+CH3COO]-	507.22357	226.2
[M+Na-2H]-	469.18439	199.2
[M]+	448.20917	197.0
[M]-	448.21027	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.21700

202.8

[M+Na]+

471.19894

205.3

[M-H]-

447.20244

204.5

[M+NH4]+

466.24354

213.4

[M+K]+

487.17288

202.5

[M+H-H2O]+

431.20698

197.2

[M+HCOO]-

493.20792

203.2

[M+CH3COO]-

507.22357

226.2

[M+Na-2H]-

469.18439

199.2

[M]+

448.20917

197.0

[M]-

448.21027

197.0

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

Estradiol-17beta-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe