PubChemLite - Cb-3717 (C24H23N5O6)

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

InChI

InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)

InChIKey

LTKHPMDRMUCUEB-UHFFFAOYSA-N

Compound name

2-[[4-[(2-amino-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]+	478.17211	218.0
[M+Na]+	500.15405	221.8
[M-H]-	476.15755	216.1
[M+NH4]+	495.19865	218.9
[M+K]+	516.12799	216.8
[M+H-H2O]+	460.16209	201.5
[M+HCOO]-	522.16303	226.2
[M+CH3COO]-	536.17868	245.0
[M+Na-2H]-	498.13950	214.2
[M]+	477.16428	210.5
[M]-	477.16538	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.17211

218.0

[M+Na]+

500.15405

221.8

[M-H]-

476.15755

216.1

[M+NH4]+

495.19865

218.9

[M+K]+

516.12799

216.8

[M+H-H2O]+

460.16209

201.5

[M+HCOO]-

522.16303

226.2

[M+CH3COO]-

536.17868

245.0

[M+Na-2H]-

498.13950

214.2

[M]+

477.16428

210.5

[M]-

477.16538

210.5

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

Cb-3717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe