PubChemLite - Estradiol acetate glucuronide (C26H34O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C

InChI

InChI=1S/C26H34O9/c1-12(27)33-19-8-7-18-17-5-3-13-11-14(4-6-15(13)16(17)9-10-26(18,19)2)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32)

InChIKey

UJWWCALEXRYEBV-UHFFFAOYSA-N

Compound name

6-[(17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxyoxane-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]+	491.22756	211.5
[M+Na]+	513.20950	213.0
[M-H]-	489.21300	214.0
[M+NH4]+	508.25410	220.8
[M+K]+	529.18344	211.7
[M+H-H2O]+	473.21754	205.7
[M+HCOO]-	535.21848	212.0
[M+CH3COO]-	549.23413	236.1
[M+Na-2H]-	511.19495	206.9
[M]+	490.21973	208.0
[M]-	490.22083	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22756

211.5

[M+Na]+

513.20950

213.0

[M-H]-

489.21300

214.0

[M+NH4]+

508.25410

220.8

[M+K]+

529.18344

211.7

[M+H-H2O]+

473.21754

205.7

[M+HCOO]-

535.21848

212.0

[M+CH3COO]-

549.23413

236.1

[M+Na-2H]-

511.19495

206.9

[M]+

490.21973

208.0

[M]-

490.22083

208.0

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

Estradiol acetate glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe