CID 6436961

65086-95-5

Structural Information

Molecular Formula
C30H28N2O6
SMILES
CCOC(=O)/C(=C/C1=CC=C(C=C1)N(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3)/C#N
InChI
InChI=1S/C30H28N2O6/c1-2-36-30(35)26(22-31)21-23-13-15-27(16-14-23)32(17-19-37-28(33)24-9-5-3-6-10-24)18-20-38-29(34)25-11-7-4-8-12-25/h3-16,21H,2,17-20H2,1H3/b26-21+
InChIKey
MYHWDUAUCLRBHR-YYADALCUSA-N
Compound name
2-[N-(2-benzoyloxyethyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.19476 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.20204 223.8
[M+Na]+ 535.18398 233.5
[M+NH4]+ 530.22858 224.0
[M+K]+ 551.15792 223.9
[M-H]- 511.18748 220.0
[M+Na-2H]- 533.16943 227.2
[M]+ 512.19421 223.0
[M]- 512.19531 223.0
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.