PubChemLite - Methyltetrahydrofolate (C20H25N7O6)

Structural Information

Molecular Formula

SMILES

COC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2)C(=O)NC(=N3)N

InChI

InChI=1S/C20H25N7O6/c1-33-14(28)7-6-13(19(31)32)25-17(29)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)18(30)27-20(21)26-16/h2-5,12-13,22,24H,6-9H2,1H3,(H,25,29)(H,31,32)(H4,21,23,26,27,30)/t12?,13-/m0/s1

InChIKey

TZBGSHAFWLGWBO-ABLWVSNPSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic 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	201.6
[M+Na]+	482.17587	202.9
[M-H]-	458.17937	198.1
[M+NH4]+	477.22047	201.0
[M+K]+	498.14981	198.5
[M+H-H2O]+	442.18391	191.4
[M+HCOO]-	504.18485	210.0
[M+CH3COO]-	518.20050	235.1
[M+Na-2H]-	480.16132	201.8
[M]+	459.18610	195.6
[M]-	459.18720	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19393

201.6

[M+Na]+

482.17587

202.9

[M-H]-

458.17937

198.1

[M+NH4]+

477.22047

201.0

[M+K]+

498.14981

198.5

[M+H-H2O]+

442.18391

191.4

[M+HCOO]-

504.18485

210.0

[M+CH3COO]-

518.20050

235.1

[M+Na-2H]-

480.16132

201.8

[M]+

459.18610

195.6

[M]-

459.18720

195.6

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

Methyltetrahydrofolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe