CID 9554741

Nsc685673

Structural Information

Molecular Formula
C34H18Cl2N8O5
SMILES
CC\1=C(C(=O)N(C(=O)/C1=C/2\C3=NC=CN=C3/C(=C/4\C(=C(C(=O)N(C4=O)/N=C/C5=CC=C(C=C5)Cl)C#N)C)/O2)/N=C/C6=CC=C(C=C6)Cl)C#N
InChI
InChI=1S/C34H18Cl2N8O5/c1-17-23(13-37)31(45)43(41-15-19-3-7-21(35)8-4-19)33(47)25(17)29-27-28(40-12-11-39-27)30(49-29)26-18(2)24(14-38)32(46)44(34(26)48)42-16-20-5-9-22(36)10-6-20/h3-12,15-16H,1-2H3/b29-25-,30-26+,41-15+,42-16+
InChIKey
HZRRTSYTIAXOPK-TYMNBSTFSA-N
Compound name
(5Z)-1-[(E)-(4-chlorophenyl)methylideneamino]-5-[(5E)-5-[1-[(E)-(4-chlorophenyl)methylideneamino]-5-cyano-4-methyl-2,6-dioxopyridin-3-ylidene]furo[3,4-b]pyrazin-7-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.0777 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.08498 250.7
[M+Na]+ 711.06692 262.3
[M-H]- 687.07042 254.8
[M+NH4]+ 706.11152 246.9
[M+K]+ 727.04086 250.7
[M+H-H2O]+ 671.07496 228.6
[M+HCOO]- 733.07590 250.7
[M+CH3COO]- 747.09155 250.3
[M+Na-2H]- 709.05237 242.1
[M]+ 688.07715 245.5
[M]- 688.07825 245.5
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.