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]+ 408.18056 200.2
[M+Na]+ 430.16250 208.1
[M-H]- 406.16600 205.2
[M+NH4]+ 425.20710 209.6
[M+K]+ 446.13644 203.4
[M+H-H2O]+ 390.17054 185.1
[M+HCOO]- 452.17148 216.3
[M+CH3COO]- 466.18713 233.7
[M+Na-2H]- 428.14795 196.6
[M]+ 407.17273 201.1
[M]- 407.17383 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.