4-methoxyestrone 3-o-(beta-d-glucuronide) (C25H32O9)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C25H32O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,18-20,22,24,27-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,18+,19+,20-,22+,24-,25+/m1/s1

InChIKey

ULHTYWWLVUWDHV-RQKNUILLSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-4-methoxy-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]+	477.211896	207.8
[M+Na]+	499.193838	210.9
[M-H]-	475.197344	210.9
[M+NH4]+	494.238443	217.9
[M+K]+	515.167778	209.1
[M+H-H2O]+	459.201880	202.0
[M+HCOO]-	521.202821	209.5
[M+CH3COO]-	535.218471	234.3
[M+Na-2H]-	497.179286	204.1
[M]+	476.20407142	205.1
[M]-	476.20516858	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.211896

207.8

[M+Na]+

499.193838

210.9

[M-H]-

475.197344

210.9

[M+NH4]+

494.238443

217.9

[M+K]+

515.167778

209.1

[M+H-H2O]+

459.201880

202.0

[M+HCOO]-

521.202821

209.5

[M+CH3COO]-

535.218471

234.3

[M+Na-2H]-

497.179286

204.1

[M]+

476.20407142

205.1

[M]-

476.20516858

205.1

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

4-methoxyestrone 3-o-(beta-d-glucuronide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe