CID 6374644

Nsc630606

Structural Information

Molecular Formula
C27H23NO3
SMILES
CC1=CC=C(C=C1)OC(=O)N2C/C(=C\C3=CC=CC=C3)/C(=O)/C(=C\C4=CC=CC=C4)/C2
InChI
InChI=1S/C27H23NO3/c1-20-12-14-25(15-13-20)31-27(30)28-18-23(16-21-8-4-2-5-9-21)26(29)24(19-28)17-22-10-6-3-7-11-22/h2-17H,18-19H2,1H3/b23-16-,24-17+
InChIKey
MLBBGBDJVSZUBN-JVBWRSBESA-N
Compound name
(4-methylphenyl) (3Z,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.1678 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.17508 202.3
[M+Na]+ 432.15702 206.9
[M-H]- 408.16052 212.3
[M+NH4]+ 427.20162 210.1
[M+K]+ 448.13096 199.5
[M+H-H2O]+ 392.16506 190.0
[M+HCOO]- 454.16600 219.1
[M+CH3COO]- 468.18165 210.1
[M+Na-2H]- 430.14247 201.0
[M]+ 409.16725 198.2
[M]- 409.16835 198.2
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.