S-{3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl}-l-cysteine (C20H21N5O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=O)CCSC[C@@H](C(=O)O)N

InChI

InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1

InChIKey

NLVZTRZPMRTVRC-INIZCTEOSA-N

Compound name

(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic 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]+	412.143776	190.7
[M+Na]+	434.125718	194.0
[M-H]-	410.129224	192.9
[M+NH4]+	429.170323	197.4
[M+K]+	450.099658	188.3
[M+H-H2O]+	394.133760	180.9
[M+HCOO]-	456.134701	204.0
[M+CH3COO]-	470.150351	228.2
[M+Na-2H]-	432.111166	194.0
[M]+	411.13595142	190.8
[M]-	411.13704858	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.143776

190.7

[M+Na]+

434.125718

194.0

[M-H]-

410.129224

192.9

[M+NH4]+

429.170323

197.4

[M+K]+

450.099658

188.3

[M+H-H2O]+

394.133760

180.9

[M+HCOO]-

456.134701

204.0

[M+CH3COO]-

470.150351

228.2

[M+Na-2H]-

432.111166

194.0

[M]+

411.13595142

190.8

[M]-

411.13704858

190.8

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

S-{3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl}-l-cysteine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe