93928-24-6 (C24H22FN5O6)

Structural Information

Molecular Formula

SMILES

C#CCN(CC1=CC2=C(C=C1)N=C(NC2=O)N)C3=CC(=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)F

InChI

InChI=1S/C24H22FN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)

InChIKey

SQQYANUOIIXAQM-UHFFFAOYSA-N

Compound name

2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]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]+	496.162706	219.5
[M+Na]+	518.144648	224.0
[M-H]-	494.148154	216.7
[M+NH4]+	513.189253	220.0
[M+K]+	534.118588	219.0
[M+H-H2O]+	478.152690	202.4
[M+HCOO]-	540.153631	226.8
[M+CH3COO]-	554.169281	248.6
[M+Na-2H]-	516.130096	214.7
[M]+	495.15488142	211.6
[M]-	495.15597858	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.162706

219.5

[M+Na]+

518.144648

224.0

[M-H]-

494.148154

216.7

[M+NH4]+

513.189253

220.0

[M+K]+

534.118588

219.0

[M+H-H2O]+

478.152690

202.4

[M+HCOO]-

540.153631

226.8

[M+CH3COO]-

554.169281

248.6

[M+Na-2H]-

516.130096

214.7

[M]+

495.15488142

211.6

[M]-

495.15597858

211.6

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

93928-24-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe