PubChemLite - Ch-1504 (C23H23N5O5)

Structural Information

Molecular Formula

SMILES

C=C(CC(C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CC3=C(C=C2)N=C(N=C3N)N)C(=O)O

InChI

InChI=1S/C23H23N5O5/c1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17/h4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28)

InChIKey

NAWXUBYGYWOOIX-UHFFFAOYSA-N

Compound name

2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic 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]+	450.17720	205.3
[M+Na]+	472.15914	207.9
[M-H]-	448.16264	206.5
[M+NH4]+	467.20374	208.7
[M+K]+	488.13308	204.1
[M+H-H2O]+	432.16718	195.2
[M+HCOO]-	494.16812	219.1
[M+CH3COO]-	508.18377	239.5
[M+Na-2H]-	470.14459	203.3
[M]+	449.16937	202.5
[M]-	449.17047	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.17720

205.3

[M+Na]+

472.15914

207.9

[M-H]-

448.16264

206.5

[M+NH4]+

467.20374

208.7

[M+K]+

488.13308

204.1

[M+H-H2O]+

432.16718

195.2

[M+HCOO]-

494.16812

219.1

[M+CH3COO]-

508.18377

239.5

[M+Na-2H]-

470.14459

203.3

[M]+

449.16937

202.5

[M]-

449.17047

202.5

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

Ch-1504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe