CID 5467286

Nsc649836

Structural Information

Molecular Formula
C29H24N6O7
SMILES
CC1=CC=C(C=C1)NC(=O)C(=O)C(C2=NC3=C(C=C(C=C3)C(=O)C4=CC=CC=C4)NC2=O)/C(=N/NC(=O)N)/C(=O)OC
InChI
InChI=1S/C29H24N6O7/c1-15-8-11-18(12-9-15)31-27(39)25(37)21(23(28(40)42-2)34-35-29(30)41)22-26(38)33-20-14-17(10-13-19(20)32-22)24(36)16-6-4-3-5-7-16/h3-14,21H,1-2H3,(H,31,39)(H,33,38)(H3,30,35,41)/b34-23-
InChIKey
VPAHOSCJAXNCHK-XSVYLIDLSA-N
Compound name
methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.17065 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.17793 227.0
[M+Na]+ 591.15987 227.1
[M-H]- 567.16337 233.9
[M+NH4]+ 586.20447 225.5
[M+K]+ 607.13381 226.1
[M+H-H2O]+ 551.16791 214.7
[M+HCOO]- 613.16885 243.1
[M+CH3COO]- 627.18450 265.7
[M+Na-2H]- 589.14532 226.5
[M]+ 568.17010 226.6
[M]- 568.17120 226.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.