PubChemLite - Dihydrofolic acid (C19H21N7O6)

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/C19H21N7O6/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/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1

InChIKey

OZRNSSUDZOLUSN-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-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]+	444.16261	196.8
[M+Na]+	466.14455	199.4
[M-H]-	442.14805	193.9
[M+NH4]+	461.18915	196.8
[M+K]+	482.11849	195.0
[M+H-H2O]+	426.15259	186.6
[M+HCOO]-	488.15353	206.9
[M+CH3COO]-	502.16918	232.4
[M+Na-2H]-	464.13000	198.4
[M]+	443.15478	191.9
[M]-	443.15588	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.16261

196.8

[M+Na]+

466.14455

199.4

[M-H]-

442.14805

193.9

[M+NH4]+

461.18915

196.8

[M+K]+

482.11849

195.0

[M+H-H2O]+

426.15259

186.6

[M+HCOO]-

488.15353

206.9

[M+CH3COO]-

502.16918

232.4

[M+Na-2H]-

464.13000

198.4

[M]+

443.15478

191.9

[M]-

443.15588

191.9

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

Dihydrofolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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