PubChemLite - Nsc79023 (C30H32N10O4)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)NC(=O)CNC(=O)NC3=CC=C(C=C3)NC(=O)NCC(=O)NC4=CC=C(C=C4)C5=NCCN5

InChI

InChI=1S/C30H32N10O4/c41-25(37-21-5-1-19(2-6-21)27-31-13-14-32-27)17-35-29(43)39-23-9-11-24(12-10-23)40-30(44)36-18-26(42)38-22-7-3-20(4-8-22)28-33-15-16-34-28/h1-12H,13-18H2,(H,31,32)(H,33,34)(H,37,41)(H,38,42)(H2,35,39,43)(H2,36,40,44)

InChIKey

PZRLCRMZASNWID-UHFFFAOYSA-N

Compound name

2-[[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-2-oxoethyl]carbamoylamino]phenyl]carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]acetamide

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]+	597.26808	215.3
[M+Na]+	619.25002	211.3
[M-H]-	595.25352	224.3
[M+NH4]+	614.29462	211.6
[M+K]+	635.22396	207.4
[M+H-H2O]+	579.25806	202.6
[M+HCOO]-	641.25900	232.7
[M+CH3COO]-	655.27465	217.9
[M+Na-2H]-	617.23547	243.5
[M]+	596.26025	208.0
[M]-	596.26135	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.26808

215.3

[M+Na]+

619.25002

211.3

[M-H]-

595.25352

224.3

[M+NH4]+

614.29462

211.6

[M+K]+

635.22396

207.4

[M+H-H2O]+

579.25806

202.6

[M+HCOO]-

641.25900

232.7

[M+CH3COO]-

655.27465

217.9

[M+Na-2H]-

617.23547

243.5

[M]+

596.26025

208.0

[M]-

596.26135

208.0

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

Nsc79023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe