PubChemLite - 10-formylfolic acid (C20H19N7O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CC2=CN=C3C(=N2)C(=O)NC(=N3)N)C=O

InChI

InChI=1S/C20H19N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,13H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,22,25,26,32)/t13-/m0/s1

InChIKey

UGWUWNVTCLDEOG-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]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]+	470.14186	201.3
[M+Na]+	492.12380	204.8
[M-H]-	468.12730	201.4
[M+NH4]+	487.16840	201.3
[M+K]+	508.09774	202.3
[M+H-H2O]+	452.13184	190.4
[M+HCOO]-	514.13278	214.7
[M+CH3COO]-	528.14843	241.1
[M+Na-2H]-	490.10925	203.5
[M]+	469.13403	201.5
[M]-	469.13513	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.14186

201.3

[M+Na]+

492.12380

204.8

[M-H]-

468.12730

201.4

[M+NH4]+

487.16840

201.3

[M+K]+

508.09774

202.3

[M+H-H2O]+

452.13184

190.4

[M+HCOO]-

514.13278

214.7

[M+CH3COO]-

528.14843

241.1

[M+Na-2H]-

490.10925

203.5

[M]+

469.13403

201.5

[M]-

469.13513

201.5

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

10-formylfolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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