PubChemLite - 5-deazafolic acid (C20H20N6O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CC3=C(N=C2)N=C(NC3=O)N

InChI

InChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-10(9-23-16)8-22-12-3-1-11(2-4-12)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)

InChIKey

NFARHPAOOHOWAL-UHFFFAOYSA-N

Compound name

2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]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]+	441.15172	197.3
[M+Na]+	463.13366	200.8
[M-H]-	439.13716	197.1
[M+NH4]+	458.17826	199.4
[M+K]+	479.10760	196.9
[M+H-H2O]+	423.14170	187.0
[M+HCOO]-	485.14264	211.2
[M+CH3COO]-	499.15829	233.7
[M+Na-2H]-	461.11911	199.2
[M]+	440.14389	195.2
[M]-	440.14499	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15172

197.3

[M+Na]+

463.13366

200.8

[M-H]-

439.13716

197.1

[M+NH4]+

458.17826

199.4

[M+K]+

479.10760

196.9

[M+H-H2O]+

423.14170

187.0

[M+HCOO]-

485.14264

211.2

[M+CH3COO]-

499.15829

233.7

[M+Na-2H]-

461.11911

199.2

[M]+

440.14389

195.2

[M]-

440.14499

195.2

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

5-deazafolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe