PubChemLite - Carboxyethyllumazine (C14H18N4O9)

Structural Information

Molecular Formula

SMILES

C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1

InChIKey

PTYCEIBBGGLADD-PJKMHFRUSA-N

Compound name

3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propanoic 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]+	387.11468	181.6
[M+Na]+	409.09662	187.5
[M-H]-	385.10012	172.7
[M+NH4]+	404.14122	183.6
[M+K]+	425.07056	184.0
[M+H-H2O]+	369.10466	173.9
[M+HCOO]-	431.10560	186.7
[M+CH3COO]-	445.12125	208.4
[M+Na-2H]-	407.08207	180.1
[M]+	386.10685	181.0
[M]-	386.10795	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.11468

181.6

[M+Na]+

409.09662

187.5

[M-H]-

385.10012

172.7

[M+NH4]+

404.14122

183.6

[M+K]+

425.07056

184.0

[M+H-H2O]+

369.10466

173.9

[M+HCOO]-

431.10560

186.7

[M+CH3COO]-

445.12125

208.4

[M+Na-2H]-

407.08207

180.1

[M]+

386.10685

181.0

[M]-

386.10795

181.0

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

Carboxyethyllumazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe