PubChemLite - Levomefolic acid (C20H25N7O6)

Structural Information

Molecular Formula

SMILES

CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

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

InChIKey

ZNOVTXRBGFNYRX-STQMWFEESA-N

Compound name

(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-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]+	460.19393	203.4
[M+Na]+	482.17587	205.5
[M-H]-	458.17937	200.3
[M+NH4]+	477.22047	203.0
[M+K]+	498.14981	201.2
[M+H-H2O]+	442.18391	193.4
[M+HCOO]-	504.18485	211.7
[M+CH3COO]-	518.20050	237.2
[M+Na-2H]-	480.16132	202.7
[M]+	459.18610	197.9
[M]-	459.18720	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19393

203.4

[M+Na]+

482.17587

205.5

[M-H]-

458.17937

200.3

[M+NH4]+

477.22047

203.0

[M+K]+

498.14981

201.2

[M+H-H2O]+

442.18391

193.4

[M+HCOO]-

504.18485

211.7

[M+CH3COO]-

518.20050

237.2

[M+Na-2H]-

480.16132

202.7

[M]+

459.18610

197.9

[M]-

459.18720

197.9

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

Levomefolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe