PubChemLite - 11-oxo-androsterone glucuronide (C25H36O9)

Structural Information

Molecular Formula

SMILES

CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)

InChIKey

QTXWOOLAHRQMGZ-UHFFFAOYSA-N

Compound name

6-[(10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[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]+	481.24321	209.5
[M+Na]+	503.22515	211.5
[M-H]-	479.22865	211.3
[M+NH4]+	498.26975	221.3
[M+K]+	519.19909	209.3
[M+H-H2O]+	463.23319	204.9
[M+HCOO]-	525.23413	206.9
[M+CH3COO]-	539.24978	234.9
[M+Na-2H]-	501.21060	204.9
[M]+	480.23538	202.6
[M]-	480.23648	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.24321

209.5

[M+Na]+

503.22515

211.5

[M-H]-

479.22865

211.3

[M+NH4]+

498.26975

221.3

[M+K]+

519.19909

209.3

[M+H-H2O]+

463.23319

204.9

[M+HCOO]-

525.23413

206.9

[M+CH3COO]-

539.24978

234.9

[M+Na-2H]-

501.21060

204.9

[M]+

480.23538

202.6

[M]-

480.23648

202.6

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

11-oxo-androsterone glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe