Ici 198583 (C25H24N4O6)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1

InChI

InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1

InChIKey

PMTUUSDTAKQWQJ-NRFANRHFSA-N

Compound name

(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic 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]+	477.176876	217.3
[M+Na]+	499.158818	221.8
[M-H]-	475.162324	215.9
[M+NH4]+	494.203423	218.9
[M+K]+	515.132758	216.2
[M+H-H2O]+	459.166860	200.9
[M+HCOO]-	521.167801	225.0
[M+CH3COO]-	535.183451	242.8
[M+Na-2H]-	497.144266	213.5
[M]+	476.16905142	211.7
[M]-	476.17014858	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.176876

217.3

[M+Na]+

499.158818

221.8

[M-H]-

475.162324

215.9

[M+NH4]+

494.203423

218.9

[M+K]+

515.132758

216.2

[M+H-H2O]+

459.166860

200.9

[M+HCOO]-

521.167801

225.0

[M+CH3COO]-

535.183451

242.8

[M+Na-2H]-

497.144266

213.5

[M]+

476.16905142

211.7

[M]-

476.17014858

211.7

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

Ici 198583

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe