PubChemLite - 5-methyldihydrofolate (C20H23N7O6)

Structural Information

Molecular Formula

SMILES

CN1C(=CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1

InChIKey

VWNDXSYYCICZGD-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-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]+	458.17828	201.8
[M+Na]+	480.16022	207.7
[M+NH4]+	475.20482	201.0
[M+K]+	496.13416	207.9
[M-H]-	456.16372	199.6
[M+Na-2H]-	478.14567	201.6
[M]+	457.17045	200.9
[M]-	457.17155	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17828

201.8

[M+Na]+

480.16022

207.7

[M+NH4]+

475.20482

201.0

[M+K]+

496.13416

207.9

[M-H]-

456.16372

199.6

[M+Na-2H]-

478.14567

201.6

[M]+

457.17045

200.9

[M]-

457.17155

200.9

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

5-methyldihydrofolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe