CID 11849536

Methyl 5-[(z)-1-(4-cyanophenyl)-6-methoxy-6-oxo-hex-1-enyl]-2-methoxy-3-methyl-benzoate

Structural Information

Molecular Formula
C24H25NO5
SMILES
CC1=CC(=CC(=C1OC)C(=O)OC)/C(=C\CCCC(=O)OC)/C2=CC=C(C=C2)C#N
InChI
InChI=1S/C24H25NO5/c1-16-13-19(14-21(23(16)29-3)24(27)30-4)20(7-5-6-8-22(26)28-2)18-11-9-17(15-25)10-12-18/h7,9-14H,5-6,8H2,1-4H3/b20-7-
InChIKey
JZKUUBQQVGKZOF-SCDVKCJHSA-N
Compound name
methyl 5-[(Z)-1-(4-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.17328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.180556 200.2
[M+Na]+ 430.162498 208.1
[M-H]- 406.166004 205.2
[M+NH4]+ 425.207103 209.6
[M+K]+ 446.136438 203.4
[M+H-H2O]+ 390.170540 185.1
[M+HCOO]- 452.171481 216.3
[M+CH3COO]- 466.187131 233.7
[M+Na-2H]- 428.147946 196.6
[M]+ 407.17273142 201.1
[M]- 407.17382858 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.