PubChemLite - 77368-60-6 (C25H32N6O13)

Structural Information

Molecular Formula

SMILES

CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)NC(CCC(=O)O)C(=O)O)N

InChI

InChI=1S/C25H32N6O13/c1-9(17(36)12-3-2-11(33)6-27-12)15(26)21(39)30-16(22(40)29-13(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-10(8-32)28-25(31)43/h2-3,6-9,13,15-20,23,33,36-38H,4-5,26H2,1H3,(H,28,43)(H,29,40)(H,30,39)(H,34,35)(H,41,42)

InChIKey

LCKTVQPHDUFHML-UHFFFAOYSA-N

Compound name

2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]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]+	625.21004	235.1
[M+Na]+	647.19198	234.2
[M-H]-	623.19548	233.8
[M+NH4]+	642.23658	235.8
[M+K]+	663.16592	235.3
[M+H-H2O]+	607.20002	216.2
[M+HCOO]-	669.20096	237.2
[M+CH3COO]-	683.21661	240.9
[M+Na-2H]-	645.17743	250.2
[M]+	624.20221	255.7
[M]-	624.20331	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.21004

235.1

[M+Na]+

647.19198

234.2

[M-H]-

623.19548

233.8

[M+NH4]+

642.23658

235.8

[M+K]+

663.16592

235.3

[M+H-H2O]+

607.20002

216.2

[M+HCOO]-

669.20096

237.2

[M+CH3COO]-

683.21661

240.9

[M+Na-2H]-

645.17743

250.2

[M]+

624.20221

255.7

[M]-

624.20331

255.7

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

77368-60-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe