Des(benzylpyridyl) atazanavir (C26H43N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H43N5O7/c1-25(2,3)19(29-23(35)37-7)21(33)28-17(14-16-12-10-9-11-13-16)18(32)15-27-31-22(34)20(26(4,5)6)30-24(36)38-8/h9-13,17-20,27,32H,14-15H2,1-8H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t17-,18-,19+,20+/m0/s1

InChIKey

LUAXFCAWZAZCNR-VNTMZGSJSA-N

Compound name

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-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]+	538.323476	213.6
[M+Na]+	560.305418	229.3
[M-H]-	536.308924	230.2
[M+NH4]+	555.350023	224.1
[M+K]+	576.279358	222.3
[M+H-H2O]+	520.313460	211.6
[M+HCOO]-	582.314401	207.5
[M+CH3COO]-	596.330051	259.7
[M+Na-2H]-	558.290866	207.3
[M]+	537.31565142	205.6
[M]-	537.31674858	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.323476

213.6

[M+Na]+

560.305418

229.3

[M-H]-

536.308924

230.2

[M+NH4]+

555.350023

224.1

[M+K]+

576.279358

222.3

[M+H-H2O]+

520.313460

211.6

[M+HCOO]-

582.314401

207.5

[M+CH3COO]-

596.330051

259.7

[M+Na-2H]-

558.290866

207.3

[M]+

537.31565142

205.6

[M]-

537.31674858

205.6

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

Des(benzylpyridyl) atazanavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe