PubChemLite - Chlorasquin (C20H19ClN6O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CC(=O)O)C(=O)O)NCC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl

InChI

InChI=1S/C20H19ClN6O5/c21-16-10(3-6-12-15(16)17(22)27-20(23)26-12)8-24-11-4-1-9(2-5-11)18(30)25-13(19(31)32)7-14(28)29/h1-6,13,24H,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t13-/m0/s1

InChIKey

GWIBVUFMBFNYLT-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic 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]+	459.11781	201.4
[M+Na]+	481.09975	206.2
[M-H]-	457.10325	203.5
[M+NH4]+	476.14435	205.8
[M+K]+	497.07369	202.1
[M+H-H2O]+	441.10779	192.7
[M+HCOO]-	503.10873	213.9
[M+CH3COO]-	517.12438	240.9
[M+Na-2H]-	479.08520	201.8
[M]+	458.10998	201.4
[M]-	458.11108	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.11781

201.4

[M+Na]+

481.09975

206.2

[M-H]-

457.10325

203.5

[M+NH4]+

476.14435

205.8

[M+K]+

497.07369

202.1

[M+H-H2O]+

441.10779

192.7

[M+HCOO]-

503.10873

213.9

[M+CH3COO]-

517.12438

240.9

[M+Na-2H]-

479.08520

201.8

[M]+

458.10998

201.4

[M]-

458.11108

201.4

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

Chlorasquin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe