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	197.8
[M+Na]+	463.13366	205.1
[M+NH4]+	458.17826	198.2
[M+K]+	479.10760	204.1
[M-H]-	439.13716	197.0
[M+Na-2H]-	461.11911	199.7
[M]+	440.14389	197.6
[M]-	440.14499	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15172

197.8

[M+Na]+

463.13366

205.1

[M+NH4]+

458.17826

198.2

[M+K]+

479.10760

204.1

[M-H]-

439.13716

197.0

[M+Na-2H]-

461.11911

199.7

[M]+

440.14389

197.6

[M]-

440.14499

197.6

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

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