PubChemLite - Nsc654830 (C23H25N7O5)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CC(=C)C(=O)O)C(=O)O

InChI

InChI=1S/C23H25N7O5/c1-3-12(9-15-10-26-19-17(27-15)18(24)29-23(25)30-19)13-4-6-14(7-5-13)20(31)28-16(22(34)35)8-11(2)21(32)33/h4-7,10,12,16H,2-3,8-9H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H4,24,25,26,29,30)

InChIKey

WABHENAZLPSQIE-UHFFFAOYSA-N

Compound name

2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]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]+	480.19898	211.3
[M+Na]+	502.18092	213.6
[M-H]-	478.18442	210.5
[M+NH4]+	497.22552	210.9
[M+K]+	518.15486	210.0
[M+H-H2O]+	462.18896	200.7
[M+HCOO]-	524.18990	221.8
[M+CH3COO]-	538.20555	245.9
[M+Na-2H]-	500.16637	209.5
[M]+	479.19115	209.1
[M]-	479.19225	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19898

211.3

[M+Na]+

502.18092

213.6

[M-H]-

478.18442

210.5

[M+NH4]+

497.22552

210.9

[M+K]+

518.15486

210.0

[M+H-H2O]+

462.18896

200.7

[M+HCOO]-

524.18990

221.8

[M+CH3COO]-

538.20555

245.9

[M+Na-2H]-

500.16637

209.5

[M]+

479.19115

209.1

[M]-

479.19225

209.1

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

Nsc654830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe