CID 6482037

Chembl194617

Structural Information

Molecular Formula
C24H27ClO6
SMILES
CC1=CC(=CC(=C1OC)C(=O)OC)/C(=C/CCCC(=O)OC)/C2=C(C=CC(=C2)Cl)OC
InChI
InChI=1S/C24H27ClO6/c1-15-12-16(13-20(23(15)30-4)24(27)31-5)18(8-6-7-9-22(26)29-3)19-14-17(25)10-11-21(19)28-2/h8,10-14H,6-7,9H2,1-5H3/b18-8-
InChIKey
WVDFUUVBXHPJPC-LSCVHKIXSA-N
Compound name
methyl 5-[(Z)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

446.14963 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15691 203.0
[M+Na]+ 469.13885 210.2
[M-H]- 445.14235 209.8
[M+NH4]+ 464.18345 213.5
[M+K]+ 485.11279 206.4
[M+H-H2O]+ 429.14689 195.2
[M+HCOO]- 491.14783 218.4
[M+CH3COO]- 505.16348 231.8
[M+Na-2H]- 467.12430 199.0
[M]+ 446.14908 214.5
[M]- 446.15018 214.5
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

patents stripe