Folic acid, methyl- (C20H21N7O6)

Structural Information

Molecular Formula

SMILES

COC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N

InChI

InChI=1S/C20H21N7O6/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/h2-5,9,13,22H,6-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27,30)/t13-/m0/s1

InChIKey

BNZPKFAGFVCCMO-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-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]+	456.162606	201.5
[M+Na]+	478.144548	205.4
[M-H]-	454.148054	201.4
[M+NH4]+	473.189153	202.4
[M+K]+	494.118488	201.8
[M+H-H2O]+	438.152590	190.4
[M+HCOO]-	500.153531	215.5
[M+CH3COO]-	514.169181	237.6
[M+Na-2H]-	476.129996	204.2
[M]+	455.15478142	201.5
[M]-	455.15587858	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.162606

201.5

[M+Na]+

478.144548

205.4

[M-H]-

454.148054

201.4

[M+NH4]+

473.189153

202.4

[M+K]+

494.118488

201.8

[M+H-H2O]+

438.152590

190.4

[M+HCOO]-

500.153531

215.5

[M+CH3COO]-

514.169181

237.6

[M+Na-2H]-

476.129996

204.2

[M]+

455.15478142

201.5

[M]-

455.15587858

201.5

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

Folic acid, methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe