PubChemLite - 5,10-methylene-6-hydrofolic acid (C20H21N7O6)

Structural Information

Molecular Formula

SMILES

C1[C@H]2C=NC3=C(N2CN1C4=CC=C(C=C4)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)NC(=N3)N

InChI

InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1

InChIKey

BHJAPJNOACHPNI-CHWSQXEVSA-N

Compound name

(2R)-2-[[4-[(6aS)-3-amino-1-oxo-2,6a,7,9-tetrahydroimidazo[1,5-f]pteridin-8-yl]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]+	456.16261	199.8
[M+Na]+	478.14455	203.8
[M-H]-	454.14805	198.3
[M+NH4]+	473.18915	201.7
[M+K]+	494.11849	199.5
[M+H-H2O]+	438.15259	190.2
[M+HCOO]-	500.15353	207.5
[M+CH3COO]-	514.16918	233.7
[M+Na-2H]-	476.13000	199.4
[M]+	455.15478	196.9
[M]-	455.15588	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.16261

199.8

[M+Na]+

478.14455

203.8

[M-H]-

454.14805

198.3

[M+NH4]+

473.18915

201.7

[M+K]+

494.11849

199.5

[M+H-H2O]+

438.15259

190.2

[M+HCOO]-

500.15353

207.5

[M+CH3COO]-

514.16918

233.7

[M+Na-2H]-

476.13000

199.4

[M]+

455.15478

196.9

[M]-

455.15588

196.9

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

5,10-methylene-6-hydrofolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe