5'-methyltetrahydrofolic acid (C20H25N7O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N

InChI

InChI=1S/C20H25N7O6/c1-9-6-10(17(30)25-13(19(32)33)4-5-14(28)29)2-3-12(9)22-7-11-8-23-16-15(24-11)18(31)27-20(21)26-16/h2-3,6,11,13,22,24H,4-5,7-8H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/t11?,13-/m0/s1

InChIKey

SBMYTIDEWFOIDD-YUZLPWPTSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]-3-methylbenzoyl]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]+	460.193926	203.1
[M+Na]+	482.175868	204.8
[M-H]-	458.179374	198.8
[M+NH4]+	477.220473	202.1
[M+K]+	498.149808	200.0
[M+H-H2O]+	442.183910	193.5
[M+HCOO]-	504.184851	210.0
[M+CH3COO]-	518.200501	235.6
[M+Na-2H]-	480.161316	202.1
[M]+	459.18610142	196.0
[M]-	459.18719858	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.193926

203.1

[M+Na]+

482.175868

204.8

[M-H]-

458.179374

198.8

[M+NH4]+

477.220473

202.1

[M+K]+

498.149808

200.0

[M+H-H2O]+

442.183910

193.5

[M+HCOO]-

504.184851

210.0

[M+CH3COO]-

518.200501

235.6

[M+Na-2H]-

480.161316

202.1

[M]+

459.18610142

196.0

[M]-

459.18719858

196.0

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

5'-methyltetrahydrofolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe