CID 106026

Dtxsid9070799

Structural Information

Molecular Formula
C31H27N3O6
SMILES
CCOC(=O)C(=C(C#N)C1=CC=C(C=C1)N(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3)C#N
InChI
InChI=1S/C31H27N3O6/c1-2-38-31(37)28(22-33)27(21-32)23-13-15-26(16-14-23)34(17-19-39-29(35)24-9-5-3-6-10-24)18-20-40-30(36)25-11-7-4-8-12-25/h3-16H,2,17-20H2,1H3
InChIKey
OWKBILOEFQPKBZ-UHFFFAOYSA-N
Compound name
2-[N-(2-benzoyloxyethyl)-4-(1,2-dicyano-3-ethoxy-3-oxoprop-1-enyl)anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.19 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.19728 232.7
[M+Na]+ 560.17922 239.3
[M+NH4]+ 555.22382 229.9
[M+K]+ 576.15316 228.7
[M-H]- 536.18272 223.7
[M+Na-2H]- 558.16467 230.9
[M]+ 537.18945 229.6
[M]- 537.19055 229.6
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.