CID 5329266

Nsc677224

Structural Information

Molecular Formula
C28H30N4O6
SMILES
C1=CC(=C(C=C1/C=C(/C(=O)NCCCCCCCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)\C#N)O)O
InChI
InChI=1S/C28H30N4O6/c29-17-21(13-19-7-9-23(33)25(35)15-19)27(37)31-11-5-3-1-2-4-6-12-32-28(38)22(18-30)14-20-8-10-24(34)26(36)16-20/h7-10,13-16,33-36H,1-6,11-12H2,(H,31,37)(H,32,38)/b21-13+,22-14+
InChIKey
LTAJUBMRIAMNSU-JFMUQQRKSA-N
Compound name
(E)-2-cyano-N-[8-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]octyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

518.21655 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.22383 229.2
[M+Na]+ 541.20577 232.9
[M-H]- 517.20927 228.7
[M+NH4]+ 536.25037 230.1
[M+K]+ 557.17971 227.9
[M+H-H2O]+ 501.21381 211.9
[M+HCOO]- 563.21475 234.5
[M+CH3COO]- 577.23040 253.8
[M+Na-2H]- 539.19122 221.2
[M]+ 518.21600 219.5
[M]- 518.21710 219.5
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.