PubChemLite - Dehydroepiandrosterone 3-glucuronide (C25H36O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1

InChIKey

GLONBVCUAVPJFV-PCDHEYSGSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	465.24831	208.2
[M+Na]+	487.23025	210.3
[M-H]-	463.23375	210.2
[M+NH4]+	482.27485	220.7
[M+K]+	503.20419	207.6
[M+H-H2O]+	447.23829	202.9
[M+HCOO]-	509.23923	206.8
[M+CH3COO]-	523.25488	230.8
[M+Na-2H]-	485.21570	204.2
[M]+	464.24048	201.3
[M]-	464.24158	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.24831

208.2

[M+Na]+

487.23025

210.3

[M-H]-

463.23375

210.2

[M+NH4]+

482.27485

220.7

[M+K]+

503.20419

207.6

[M+H-H2O]+

447.23829

202.9

[M+HCOO]-

509.23923

206.8

[M+CH3COO]-

523.25488

230.8

[M+Na-2H]-

485.21570

204.2

[M]+

464.24048

201.3

[M]-

464.24158

201.3

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

Dehydroepiandrosterone 3-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe