CID 73197731

Dtxsid001099977

Structural Information

Molecular Formula
C34H31ClN6O12
SMILES
CC(=O)C(=NNC1=C(C=CC(=C1)C(=O)OC)C(=O)OC)C(=O)NC2=CC(=C(C=C2)NC(=O)C(=NNC3=C(C=CC(=C3)C(=O)OC)C(=O)OC)C(=O)C)Cl
InChI
InChI=1S/C34H31ClN6O12/c1-16(42)27(40-38-25-13-18(31(46)50-3)7-10-21(25)33(48)52-5)29(44)36-20-9-12-24(23(35)15-20)37-30(45)28(17(2)43)41-39-26-14-19(32(47)51-4)8-11-22(26)34(49)53-6/h7-15,38-39H,1-6H3,(H,36,44)(H,37,45)
InChIKey
DAOWQWHUBNZBNX-UHFFFAOYSA-N
Compound name
dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.1688 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.17608 253.5
[M+Na]+ 773.15802 256.1
[M-H]- 749.16152 259.2
[M+NH4]+ 768.20262 257.5
[M+K]+ 789.13196 246.4
[M+H-H2O]+ 733.16606 233.7
[M+HCOO]- 795.16700 258.6
[M+CH3COO]- 809.18265 305.2
[M+Na-2H]- 771.14347 289.3
[M]+ 750.16825 292.0
[M]- 750.16935 292.0
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.