PubChemLite - Vx-148 (C23H25N5O4)

Structural Information

Molecular Formula

SMILES

CC[C@H](CC#N)OC(=O)N[C@@H](C)C1=CC(=CC=C1)NC(=O)NC2=CC(=C(C=C2)C#N)OC

InChI

InChI=1S/C23H25N5O4/c1-4-20(10-11-24)32-23(30)26-15(2)16-6-5-7-18(12-16)27-22(29)28-19-9-8-17(14-25)21(13-19)31-3/h5-9,12-13,15,20H,4,10H2,1-3H3,(H,26,30)(H2,27,28,29)/t15-,20+/m0/s1

InChIKey

PJFQWSNOXLEDDZ-MGPUTAFESA-N

Compound name

[(2R)-1-cyanobutan-2-yl] N-[(1S)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]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]+	436.19792	211.2
[M+Na]+	458.17986	216.3
[M-H]-	434.18336	214.1
[M+NH4]+	453.22446	215.8
[M+K]+	474.15380	213.0
[M+H-H2O]+	418.18790	193.2
[M+HCOO]-	480.18884	221.4
[M+CH3COO]-	494.20449	250.4
[M+Na-2H]-	456.16531	206.6
[M]+	435.19009	203.4
[M]-	435.19119	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.19792

211.2

[M+Na]+

458.17986

216.3

[M-H]-

434.18336

214.1

[M+NH4]+

453.22446

215.8

[M+K]+

474.15380

213.0

[M+H-H2O]+

418.18790

193.2

[M+HCOO]-

480.18884

221.4

[M+CH3COO]-

494.20449

250.4

[M+Na-2H]-

456.16531

206.6

[M]+

435.19009

203.4

[M]-

435.19119

203.4

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

Vx-148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe