PubChemLite - Testosterone 3-(o-carboxymethyl)oxime (C21H31NO4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C/C(=N/OCC(=O)O)/CC[C@]34C

InChI

InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14+/t15-,16-,17-,18-,20-,21-/m0/s1

InChIKey

VDYLVWGBLQNNAW-UVTKPVMCSA-N

Compound name

2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic 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]+	362.23258	186.2
[M+Na]+	384.21452	189.6
[M-H]-	360.21802	188.6
[M+NH4]+	379.25912	206.2
[M+K]+	400.18846	184.9
[M+H-H2O]+	344.22256	180.2
[M+HCOO]-	406.22350	195.6
[M+CH3COO]-	420.23915	216.5
[M+Na-2H]-	382.19997	186.6
[M]+	361.22475	180.5
[M]-	361.22585	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.23258

186.2

[M+Na]+

384.21452

189.6

[M-H]-

360.21802

188.6

[M+NH4]+

379.25912

206.2

[M+K]+

400.18846

184.9

[M+H-H2O]+

344.22256

180.2

[M+HCOO]-

406.22350

195.6

[M+CH3COO]-

420.23915

216.5

[M+Na-2H]-

382.19997

186.6

[M]+

361.22475

180.5

[M]-

361.22585

180.5

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

Testosterone 3-(o-carboxymethyl)oxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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