Tetrahydrofolic acid (C19H23N7O6)

Structural Information

Molecular Formula

SMILES

C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1

InChIKey

MSTNYGQPCMXVAQ-KIYNQFGBSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-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]+	446.178276	196.9
[M+Na]+	468.160218	198.2
[M-H]-	444.163724	192.4
[M+NH4]+	463.204823	196.2
[M+K]+	484.134158	193.5
[M+H-H2O]+	428.168260	187.2
[M+HCOO]-	490.169201	204.2
[M+CH3COO]-	504.184851	231.2
[M+Na-2H]-	466.145666	197.2
[M]+	445.17045142	189.1
[M]-	445.17154858	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.178276

196.9

[M+Na]+

468.160218

198.2

[M-H]-

444.163724

192.4

[M+NH4]+

463.204823

196.2

[M+K]+

484.134158

193.5

[M+H-H2O]+

428.168260

187.2

[M+HCOO]-

490.169201

204.2

[M+CH3COO]-

504.184851

231.2

[M+Na-2H]-

466.145666

197.2

[M]+

445.17045142

189.1

[M]-

445.17154858

189.1

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

Tetrahydrofolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe