CID 6482046

Chembl198201

Structural Information

Molecular Formula
C23H22N2O4
SMILES
CC1=CC(=CC2=C1ON=C2OC)/C(=C/CCCC(=O)OC)/C3=CC=CC(=C3)C#N
InChI
InChI=1S/C23H22N2O4/c1-15-11-18(13-20-22(15)29-25-23(20)28-3)19(9-4-5-10-21(26)27-2)17-8-6-7-16(12-17)14-24/h6-9,11-13H,4-5,10H2,1-3H3/b19-9+
InChIKey
SQECLTZZWKGLSY-DJKKODMXSA-N
Compound name
methyl (E)-6-(3-cyanophenyl)-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

390.15796 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16524 197.5
[M+Na]+ 413.14718 207.9
[M-H]- 389.15068 202.4
[M+NH4]+ 408.19178 207.5
[M+K]+ 429.12112 201.8
[M+H-H2O]+ 373.15522 181.7
[M+HCOO]- 435.15616 213.7
[M+CH3COO]- 449.17181 229.6
[M+Na-2H]- 411.13263 196.8
[M]+ 390.15741 199.4
[M]- 390.15851 199.4
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