CID 6296549

Nsc659613

Structural Information

Molecular Formula
C35H30N8O4
SMILES
CCOC1=CC=C(C=C1)N=NC2=CC3=C(C=C2)C=C(C(=O)O3)/C(=N\NC(=O)/C(=C/C4=CC=C(C=C4)N(CCC#N)CCC#N)/C#N)/C
InChI
InChI=1S/C35H30N8O4/c1-3-46-31-14-10-28(11-15-31)40-41-29-9-8-26-21-32(35(45)47-33(26)22-29)24(2)39-42-34(44)27(23-38)20-25-6-12-30(13-7-25)43(18-4-16-36)19-5-17-37/h6-15,20-22H,3-5,18-19H2,1-2H3,(H,42,44)/b27-20+,39-24-,41-40?
InChIKey
TYEUFUBVEZDKAN-FHOSQEOGSA-N
Compound name
(E)-3-[4-[bis(2-cyanoethyl)amino]phenyl]-2-cyano-N-[(Z)-1-[7-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.239 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.24628 226.2
[M+Na]+ 649.22822 231.0
[M-H]- 625.23172 229.5
[M+NH4]+ 644.27282 225.5
[M+K]+ 665.20216 225.2
[M+H-H2O]+ 609.23626 209.6
[M+HCOO]- 671.23720 230.5
[M+CH3COO]- 685.25285 271.1
[M+Na-2H]- 647.21367 220.4
[M]+ 626.23845 219.1
[M]- 626.23955 219.1
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.