Atazanavir metabolite m16 (C18H30N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CNN)O)NC(=O)OC

InChI

InChI=1S/C18H30N4O4/c1-18(2,3)15(22-17(25)26-4)16(24)21-13(14(23)11-20-19)10-12-8-6-5-7-9-12/h5-9,13-15,20,23H,10-11,19H2,1-4H3,(H,21,24)(H,22,25)/t13-,14-,15+/m0/s1

InChIKey

YBTUDSMHJMWVSD-SOUVJXGZSA-N

Compound name

methyl N-[(2S)-1-[[(2S,3S)-4-hydrazinyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

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]+	367.233976	189.8
[M+Na]+	389.215918	189.0
[M-H]-	365.219424	190.3
[M+NH4]+	384.260523	199.4
[M+K]+	405.189858	189.0
[M+H-H2O]+	349.223960	181.6
[M+HCOO]-	411.224901	208.1
[M+CH3COO]-	425.240551	225.0
[M+Na-2H]-	387.201366	188.3
[M]+	366.22615142	187.3
[M]-	366.22724858	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.233976

189.8

[M+Na]+

389.215918

189.0

[M-H]-

365.219424

190.3

[M+NH4]+

384.260523

199.4

[M+K]+

405.189858

189.0

[M+H-H2O]+

349.223960

181.6

[M+HCOO]-

411.224901

208.1

[M+CH3COO]-

425.240551

225.0

[M+Na-2H]-

387.201366

188.3

[M]+

366.22615142

187.3

[M]-

366.22724858

187.3

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

Atazanavir metabolite m16

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe