CID 64915

65151-61-3

Structural Information

Molecular Formula
C31H29N3O6
SMILES
CCOC(=O)C(C#N)C(C#N)C1=CC=C(C=C1)N(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C31H29N3O6/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/h3-16,27-28H,2,17-20H2,1H3
InChIKey
RBSBTQHUNDPDQR-UHFFFAOYSA-N
Compound name
2-[N-(2-benzoyloxyethyl)-4-(1,2-dicyano-3-ethoxy-3-oxopropyl)anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2056 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.21288 232.6
[M+Na]+ 562.19482 239.2
[M+NH4]+ 557.23942 230.0
[M+K]+ 578.16876 228.6
[M-H]- 538.19832 223.7
[M+Na-2H]- 560.18027 230.9
[M]+ 539.20505 229.6
[M]- 539.20615 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.