CID 11849537

Chembl215542

Structural Information

Molecular Formula
C23H22N2O4
SMILES
CC1=CC(=CC2=C1OC(=O)N2C)/C(=C\CCCC(=O)OC)/C3=CC=C(C=C3)C#N
InChI
InChI=1S/C23H22N2O4/c1-15-12-18(13-20-22(15)29-23(27)25(20)2)19(6-4-5-7-21(26)28-3)17-10-8-16(14-24)9-11-17/h6,8-13H,4-5,7H2,1-3H3/b19-6-
InChIKey
AXMOPORLSRSZQK-SWNXQHNESA-N
Compound name
methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.15796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16524 197.8
[M+Na]+ 413.14718 209.3
[M-H]- 389.15068 203.2
[M+NH4]+ 408.19178 208.1
[M+K]+ 429.12112 202.7
[M+H-H2O]+ 373.15522 182.4
[M+HCOO]- 435.15616 214.2
[M+CH3COO]- 449.17181 230.3
[M+Na-2H]- 411.13263 196.4
[M]+ 390.15741 199.5
[M]- 390.15851 199.5
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

No patent data available for this compound.