CID 6158021

Nsc649574

Structural Information

Molecular Formula
C33H24ClN5O6
SMILES
CC(C)(C)N/N=C(\CC1=NC2=C(C=CC3=C2C(=O)C4=CC=CC=C4C3=O)NC1=O)/C(=O)NC5=C(C(=O)C6=CC=CC=C6C5=O)Cl
InChI
InChI=1S/C33H24ClN5O6/c1-33(2,3)39-38-22(32(45)37-26-24(34)29(42)17-10-6-7-11-18(17)30(26)43)14-21-31(44)36-20-13-12-19-23(25(20)35-21)28(41)16-9-5-4-8-15(16)27(19)40/h4-13,39H,14H2,1-3H3,(H,36,44)(H,37,45)/b38-22+
InChIKey
DUUGELMTIMPRDU-NNLKUIAGSA-N
Compound name
(2E)-2-(tert-butylhydrazinylidene)-N-(3-chloro-1,4-dioxonaphthalen-2-yl)-3-(3,7,12-trioxo-4H-naphtho[2,3-h]quinoxalin-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.14154 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.14882 244.6
[M+Na]+ 644.13076 251.3
[M-H]- 620.13426 251.3
[M+NH4]+ 639.17536 246.7
[M+K]+ 660.10470 245.9
[M+H-H2O]+ 604.13880 232.6
[M+HCOO]- 666.13974 251.2
[M+CH3COO]- 680.15539 276.0
[M+Na-2H]- 642.11621 248.4
[M]+ 621.14099 248.9
[M]- 621.14209 248.9
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.