CID 113111

Dtxsid5069758

Structural Information

Molecular Formula
C30H25N3O6
SMILES
COC(=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/C30H25N3O6/c1-37-30(36)27(21-32)26(20-31)22-12-14-25(15-13-22)33(16-18-38-28(34)23-8-4-2-5-9-23)17-19-39-29(35)24-10-6-3-7-11-24/h2-15H,16-19H2,1H3
InChIKey
TWFWFZZEVCUZSW-UHFFFAOYSA-N
Compound name
2-[N-(2-benzoyloxyethyl)-4-(1,2-dicyano-3-methoxy-3-oxoprop-1-enyl)anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.1743 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.18158 230.1
[M+Na]+ 546.16352 236.8
[M+NH4]+ 541.20812 227.4
[M+K]+ 562.13746 226.3
[M-H]- 522.16702 221.1
[M+Na-2H]- 544.14897 228.4
[M]+ 523.17375 227.0
[M]- 523.17485 227.0
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.