PubChemLite - (6r)-5,10-methenyltetrahydrofolic acid (C20H22N7O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1

InChIKey

MEANFMOQMXYMCT-OLZOCXBDSA-O

Compound name

(2S)-2-[[4-[(6aR)-3-amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-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]+	457.17043	196.4
[M+Na]+	479.15237	204.4
[M+NH4]+	474.19697	197.4
[M+K]+	495.12631	207.2
[M-H]-	455.15587	195.2
[M+Na-2H]-	477.13782	196.3
[M]+	456.16260	196.4
[M]-	456.16370	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.17043

196.4

[M+Na]+

479.15237

204.4

[M+NH4]+

474.19697

197.4

[M+K]+

495.12631

207.2

[M-H]-

455.15587

195.2

[M+Na-2H]-

477.13782

196.3

[M]+

456.16260

196.4

[M]-

456.16370

196.4

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

(6r)-5,10-methenyltetrahydrofolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe