PubChemLite - Tetrahydrofolyl-[glu](2) (C24H30N8O9)

Structural Information

Molecular Formula

SMILES

C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)

InChIKey

ZAOGJXDWOQXFBW-UHFFFAOYSA-N

Compound name

2-[[4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]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]+	575.22084	219.8
[M+Na]+	597.20278	219.1
[M-H]-	573.20628	212.2
[M+NH4]+	592.24738	218.8
[M+K]+	613.17672	212.7
[M+H-H2O]+	557.21082	198.8
[M+HCOO]-	619.21176	220.7
[M+CH3COO]-	633.22741	258.9
[M+Na-2H]-	595.18823	237.7
[M]+	574.21301	241.1
[M]-	574.21411	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.22084

219.8

[M+Na]+

597.20278

219.1

[M-H]-

573.20628

212.2

[M+NH4]+

592.24738

218.8

[M+K]+

613.17672

212.7

[M+H-H2O]+

557.21082

198.8

[M+HCOO]-

619.21176

220.7

[M+CH3COO]-

633.22741

258.9

[M+Na-2H]-

595.18823

237.7

[M]+

574.21301

241.1

[M]-

574.21411

241.1

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

Tetrahydrofolyl-[glu](2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe