PubChemLite - Folic acid (C19H19N7O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N

InChI

InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

InChIKey

OVBPIULPVIDEAO-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-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]+	442.14696	196.3
[M+Na]+	464.12890	203.5
[M+NH4]+	459.17350	196.1
[M+K]+	480.10284	203.2
[M-H]-	440.13240	194.8
[M+Na-2H]-	462.11435	198.1
[M]+	441.13913	195.9
[M]-	441.14023	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14696

196.3

[M+Na]+

464.12890

203.5

[M+NH4]+

459.17350

196.1

[M+K]+

480.10284

203.2

[M-H]-

440.13240

194.8

[M+Na-2H]-

462.11435

198.1

[M]+

441.13913

195.9

[M]-

441.14023

195.9

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

Folic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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