CID 6373627

Nsc630605

Structural Information

Molecular Formula
C27H23NO4
SMILES
COC1=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/C27H23NO4/c1-31-24-12-14-25(15-13-24)32-27(30)28-18-22(16-20-8-4-2-5-9-20)26(29)23(19-28)17-21-10-6-3-7-11-21/h2-17H,18-19H2,1H3/b22-16-,23-17+
InChIKey
RTUXBVLRCHGASV-SWRBISBUSA-N
Compound name
(4-methoxyphenyl) (3Z,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.16272 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17000 205.3
[M+Na]+ 448.15194 209.6
[M-H]- 424.15544 215.3
[M+NH4]+ 443.19654 212.3
[M+K]+ 464.12588 203.0
[M+H-H2O]+ 408.15998 192.6
[M+HCOO]- 470.16092 222.2
[M+CH3COO]- 484.17657 224.9
[M+Na-2H]- 446.13739 204.0
[M]+ 425.16217 202.5
[M]- 425.16327 202.5
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.