CID 369543

Nsc641404

Structural Information

Molecular Formula
C27H17N3O7
SMILES
COC(=O)C1=CC=CC=C1NC(=O)C(=O)CC2=NC3=C(C=CC4=C3C(=O)C5=CC=CC=C5C4=O)NC2=O
InChI
InChI=1S/C27H17N3O7/c1-37-27(36)15-8-4-5-9-17(15)29-26(35)20(31)12-19-25(34)30-18-11-10-16-21(22(18)28-19)24(33)14-7-3-2-6-13(14)23(16)32/h2-11H,12H2,1H3,(H,29,35)(H,30,34)
InChIKey
NHSDDHZOMHNLQN-UHFFFAOYSA-N
Compound name
methyl 2-[[2-oxo-3-(3,7,12-trioxo-4H-naphtho[2,3-h]quinoxalin-2-yl)propanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.10666 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.11394 212.5
[M+Na]+ 518.09588 219.2
[M-H]- 494.09938 217.7
[M+NH4]+ 513.14048 217.3
[M+K]+ 534.06982 214.5
[M+H-H2O]+ 478.10392 200.6
[M+HCOO]- 540.10486 224.9
[M+CH3COO]- 554.12051 244.7
[M+Na-2H]- 516.08133 215.1
[M]+ 495.10611 215.1
[M]- 495.10721 215.1
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.