PubChemLite - Nsc691695 (C26H31N7O9)

Structural Information

Molecular Formula

SMILES

CN1C=CC(=C(C1=O)O)C(=O)NCCN(CCNC(=O)C2=C(C(=O)N(C=C2)C)O)CCNC(=O)C3=CC=CC(=O)N3O

InChI

InChI=1S/C26H31N7O9/c1-30-11-6-16(20(35)25(30)40)22(37)27-8-13-32(15-10-29-24(39)18-4-3-5-19(34)33(18)42)14-9-28-23(38)17-7-12-31(2)26(41)21(17)36/h3-7,11-12,35-36,42H,8-10,13-15H2,1-2H3,(H,27,37)(H,28,38)(H,29,39)

InChIKey

NLYFUWOQHIXLRH-UHFFFAOYSA-N

Compound name

3-hydroxy-N-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide

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]+	586.22558	233.3
[M+Na]+	608.20752	236.0
[M-H]-	584.21102	237.9
[M+NH4]+	603.25212	229.4
[M+K]+	624.18146	234.8
[M+H-H2O]+	568.21556	220.6
[M+HCOO]-	630.21650	250.1
[M+CH3COO]-	644.23215	267.8
[M+Na-2H]-	606.19297	253.1
[M]+	585.21775	257.2
[M]-	585.21885	257.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.22558

233.3

[M+Na]+

608.20752

236.0

[M-H]-

584.21102

237.9

[M+NH4]+

603.25212

229.4

[M+K]+

624.18146

234.8

[M+H-H2O]+

568.21556

220.6

[M+HCOO]-

630.21650

250.1

[M+CH3COO]-

644.23215

267.8

[M+Na-2H]-

606.19297

253.1

[M]+

585.21775

257.2

[M]-

585.21885

257.2

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

Nsc691695

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe