PubChemLite - Folic acid diglutamate (C29H33N9O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N

InChI

InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)

InChIKey

WOLQREOUPKZMEX-UHFFFAOYSA-N

Compound name

2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]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]+	700.23213	243.6
[M+Na]+	722.21407	241.6
[M-H]-	698.21757	239.4
[M+NH4]+	717.25867	243.1
[M+K]+	738.18801	233.8
[M+H-H2O]+	682.22211	221.3
[M+HCOO]-	744.22305	244.3
[M+CH3COO]-	758.23870	247.8
[M+Na-2H]-	720.19952	264.6
[M]+	699.22430	270.6
[M]-	699.22540	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.23213

243.6

[M+Na]+

722.21407

241.6

[M-H]-

698.21757

239.4

[M+NH4]+

717.25867

243.1

[M+K]+

738.18801

233.8

[M+H-H2O]+

682.22211

221.3

[M+HCOO]-

744.22305

244.3

[M+CH3COO]-

758.23870

247.8

[M+Na-2H]-

720.19952

264.6

[M]+

699.22430

270.6

[M]-

699.22540

270.6

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

Folic acid diglutamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe