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

literature stripe

Patent stripe

patents stripe