PubChemLite - Tetrahydrohomofolic acid (C20H25N7O6)

Structural Information

Molecular Formula

SMILES

C1C(NC2=C(N1)N=C(NC2=O)N)CCNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22,24H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/t12?,13-/m0/s1

InChIKey

SVEJTXIHPDUQLZ-ABLWVSNPSA-N

Compound name

(2S)-2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)ethylamino]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]+	460.19393	200.9
[M+Na]+	482.17587	205.0
[M+NH4]+	477.22047	199.7
[M+K]+	498.14981	205.7
[M-H]-	458.17937	198.0
[M+Na-2H]-	480.16132	199.7
[M]+	459.18610	199.3
[M]-	459.18720	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19393

200.9

[M+Na]+

482.17587

205.0

[M+NH4]+

477.22047

199.7

[M+K]+

498.14981

205.7

[M-H]-

458.17937

198.0

[M+Na-2H]-

480.16132

199.7

[M]+

459.18610

199.3

[M]-

459.18720

199.3

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

Tetrahydrohomofolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe