5-hydroxymethyl-5,6-dihydrofolic acid (C20H23N7O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C=NC3=C(N2CO)C(=O)NC(=N3)N

InChI

InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1

InChIKey

IIEPLRAFVCMHQF-STQMWFEESA-N

Compound name

(2S)-2-[[4-[[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-3,6-dihydropteridin-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]+	474.173176	203.9
[M+Na]+	496.155118	206.5
[M-H]-	472.158624	201.2
[M+NH4]+	491.199723	202.8
[M+K]+	512.129058	203.0
[M+H-H2O]+	456.163160	193.6
[M+HCOO]-	518.164101	213.7
[M+CH3COO]-	532.179751	239.2
[M+Na-2H]-	494.140566	204.5
[M]+	473.16535142	201.1
[M]-	473.16644858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.173176

203.9

[M+Na]+

496.155118

206.5

[M-H]-

472.158624

201.2

[M+NH4]+

491.199723

202.8

[M+K]+

512.129058

203.0

[M+H-H2O]+

456.163160

193.6

[M+HCOO]-

518.164101

213.7

[M+CH3COO]-

532.179751

239.2

[M+Na-2H]-

494.140566

204.5

[M]+

473.16535142

201.1

[M]-

473.16644858

201.1

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

5-hydroxymethyl-5,6-dihydrofolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe