PubChemLite - Nsc77028 (C25H27N5O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)CCCNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C25H27N5O6/c26-25-29-21(15-5-2-1-3-6-15)18(23(34)30-25)7-4-14-27-17-10-8-16(9-11-17)22(33)28-19(24(35)36)12-13-20(31)32/h1-3,5-6,8-11,19,27H,4,7,12-14H2,(H,28,33)(H,31,32)(H,35,36)(H3,26,29,30,34)

InChIKey

JNHCEXJDMMDIAN-UHFFFAOYSA-N

Compound name

2-[[4-[3-(2-amino-6-oxo-4-phenyl-1H-pyrimidin-5-yl)propylamino]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]+	494.20342	214.1
[M+Na]+	516.18536	215.1
[M-H]-	492.18886	216.5
[M+NH4]+	511.22996	213.8
[M+K]+	532.15930	210.6
[M+H-H2O]+	476.19340	202.4
[M+HCOO]-	538.19434	229.0
[M+CH3COO]-	552.20999	243.5
[M+Na-2H]-	514.17081	212.3
[M]+	493.19559	211.5
[M]-	493.19669	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.20342

214.1

[M+Na]+

516.18536

215.1

[M-H]-

492.18886

216.5

[M+NH4]+

511.22996

213.8

[M+K]+

532.15930

210.6

[M+H-H2O]+

476.19340

202.4

[M+HCOO]-

538.19434

229.0

[M+CH3COO]-

552.20999

243.5

[M+Na-2H]-

514.17081

212.3

[M]+

493.19559

211.5

[M]-

493.19669

211.5

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

Nsc77028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe