CID 5468834

Nsc677219

Structural Information

Molecular Formula
C25H24N4O8
SMILES
C1=C(C=C(C(=C1O)O)O)/C=C(/C(=O)NCCCCCNC(=O)/C(=C/C2=CC(=C(C(=C2)O)O)O)/C#N)\C#N
InChI
InChI=1S/C25H24N4O8/c26-12-16(6-14-8-18(30)22(34)19(31)9-14)24(36)28-4-2-1-3-5-29-25(37)17(13-27)7-15-10-20(32)23(35)21(33)11-15/h6-11,30-35H,1-5H2,(H,28,36)(H,29,37)/b16-6+,17-7+
InChIKey
JQUXJGYSUIMLTN-KGMKFKQSSA-N
Compound name
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

508.15942 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.16670 226.2
[M+Na]+ 531.14864 230.4
[M-H]- 507.15214 224.9
[M+NH4]+ 526.19324 226.6
[M+K]+ 547.12258 227.4
[M+H-H2O]+ 491.15668 209.8
[M+HCOO]- 553.15762 230.4
[M+CH3COO]- 567.17327 251.1
[M+Na-2H]- 529.13409 217.7
[M]+ 508.15887 215.9
[M]- 508.15997 215.9
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.