CID 5329260

Nsc676487

Structural Information

Molecular Formula
C26H26N4O6
SMILES
C1=CC(=C(C=C1/C=C(/C(=O)NCCCCCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)\C#N)O)O
InChI
InChI=1S/C26H26N4O6/c27-15-19(11-17-5-7-21(31)23(33)13-17)25(35)29-9-3-1-2-4-10-30-26(36)20(16-28)12-18-6-8-22(32)24(34)14-18/h5-8,11-14,31-34H,1-4,9-10H2,(H,29,35)(H,30,36)/b19-11+,20-12+
InChIKey
WDXFBHIKHUGEOU-AYKLPDECSA-N
Compound name
(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

490.18524 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.19252 224.6
[M+Na]+ 513.17446 228.9
[M-H]- 489.17796 224.4
[M+NH4]+ 508.21906 226.2
[M+K]+ 529.14840 224.1
[M+H-H2O]+ 473.18250 207.5
[M+HCOO]- 535.18344 230.3
[M+CH3COO]- 549.19909 250.2
[M+Na-2H]- 511.15991 217.1
[M]+ 490.18469 214.5
[M]- 490.18579 214.5
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.