CID 5468833

Bis-t-23

Structural Information

Molecular Formula
C23H20N4O8
SMILES
C1=C(C=C(C(=C1O)O)O)/C=C(/C(=O)NCCCNC(=O)/C(=C/C2=CC(=C(C(=C2)O)O)O)/C#N)\C#N
InChI
InChI=1S/C23H20N4O8/c24-10-14(4-12-6-16(28)20(32)17(29)7-12)22(34)26-2-1-3-27-23(35)15(11-25)5-13-8-18(30)21(33)19(31)9-13/h4-9,28-33H,1-3H2,(H,26,34)(H,27,35)/b14-4+,15-5+
InChIKey
AAPVOSBVTLGGOU-VHUAAIQRSA-N
Compound name
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
Patents

480.1281 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.13538 221.7
[M+Na]+ 503.11732 226.5
[M-H]- 479.12082 220.6
[M+NH4]+ 498.16192 222.8
[M+K]+ 519.09126 223.6
[M+H-H2O]+ 463.12536 205.4
[M+HCOO]- 525.12630 226.2
[M+CH3COO]- 539.14195 247.5
[M+Na-2H]- 501.10277 213.6
[M]+ 480.12755 210.9
[M]- 480.12865 210.9
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.