CID 5468831

Nsc677215

Structural Information

Molecular Formula
C25H23N5O6
SMILES
C1CN(CCN1CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C#N
InChI
InChI=1S/C25H23N5O6/c26-13-18(9-16-1-3-20(31)22(33)11-16)24(35)28-15-29-5-7-30(8-6-29)25(36)19(14-27)10-17-2-4-21(32)23(34)12-17/h1-4,9-12,31-34H,5-8,15H2,(H,28,35)/b18-9+,19-10+
InChIKey
MWAPBQYCPZKRIB-VNIJRHKQSA-N
Compound name
(E)-2-cyano-N-[[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]methyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

489.16483 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.17211 217.0
[M+Na]+ 512.15405 221.2
[M-H]- 488.15755 215.8
[M+NH4]+ 507.19865 216.3
[M+K]+ 528.12799 215.4
[M+H-H2O]+ 472.16209 198.8
[M+HCOO]- 534.16303 218.3
[M+CH3COO]- 548.17868 247.8
[M+Na-2H]- 510.13950 209.7
[M]+ 489.16428 203.5
[M]- 489.16538 203.5
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.