CID 6482047

Chembl196274

Structural Information

Molecular Formula
C23H24ClNO5
SMILES
CC1=CC(=CC2=C1ON(C2=O)C)/C(=C/CCCC(=O)OC)/C3=C(C=CC(=C3)Cl)OC
InChI
InChI=1S/C23H24ClNO5/c1-14-11-15(12-19-22(14)30-25(2)23(19)27)17(7-5-6-8-21(26)29-4)18-13-16(24)9-10-20(18)28-3/h7,9-13H,5-6,8H2,1-4H3/b17-7-
InChIKey
ICMDEZHREZJAGV-IDUWFGFVSA-N
Compound name
methyl (Z)-6-(5-chloro-2-methoxyphenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

429.1343 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.14158 202.2
[M+Na]+ 452.12352 213.0
[M-H]- 428.12702 210.2
[M+NH4]+ 447.16812 213.8
[M+K]+ 468.09746 208.3
[M+H-H2O]+ 412.13156 194.4
[M+HCOO]- 474.13250 218.0
[M+CH3COO]- 488.14815 228.1
[M+Na-2H]- 450.10897 200.5
[M]+ 429.13375 214.7
[M]- 429.13485 214.7
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.