PubChemLite - Nsc691693 (C27H33N7O9)

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=C(C(=O)N(C=C3)C)O

InChI

InChI=1S/C27H33N7O9/c1-31-10-4-16(19(35)25(31)41)22(38)28-7-13-34(14-8-29-23(39)17-5-11-32(2)26(42)20(17)36)15-9-30-24(40)18-6-12-33(3)27(43)21(18)37/h4-6,10-12,35-37H,7-9,13-15H2,1-3H3,(H,28,38)(H,29,39)(H,30,40)

InChIKey

LXPKFUINXTWKHP-UHFFFAOYSA-N

Compound name

N-[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-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]+	600.24123	237.1
[M+Na]+	622.22317	241.5
[M-H]-	598.22667	232.9
[M+NH4]+	617.26777	238.4
[M+K]+	638.19711	229.4
[M+H-H2O]+	582.23121	226.3
[M+HCOO]-	644.23215	240.0
[M+CH3COO]-	658.24780	272.0
[M+Na-2H]-	620.20862	257.5
[M]+	599.23340	261.5
[M]-	599.23450	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.24123

237.1

[M+Na]+

622.22317

241.5

[M-H]-

598.22667

232.9

[M+NH4]+

617.26777

238.4

[M+K]+

638.19711

229.4

[M+H-H2O]+

582.23121

226.3

[M+HCOO]-

644.23215

240.0

[M+CH3COO]-

658.24780

272.0

[M+Na-2H]-

620.20862

257.5

[M]+

599.23340

261.5

[M]-

599.23450

261.5

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

Nsc691693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe