CID 476912

Schembl7612443

Structural Information

Molecular Formula
C21H19NO5
SMILES
CC(=O)NCC1C=C(C(=O)O1)C2=CC=C(C=C2)C3=CC=C(C(=O)C=C3)OC
InChI
InChI=1S/C21H19NO5/c1-13(23)22-12-17-11-18(21(25)27-17)16-5-3-14(4-6-16)15-7-9-19(24)20(26-2)10-8-15/h3-11,17H,12H2,1-2H3,(H,22,23)
InChIKey
NJAXPGKEUFXWDY-UHFFFAOYSA-N
Compound name
N-[[4-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

365.1263 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.13358 185.5
[M+Na]+ 388.11552 191.3
[M-H]- 364.11902 197.6
[M+NH4]+ 383.16012 197.2
[M+K]+ 404.08946 193.9
[M+H-H2O]+ 348.12356 178.4
[M+HCOO]- 410.12450 207.9
[M+CH3COO]- 424.14015 218.1
[M+Na-2H]- 386.10097 185.0
[M]+ 365.12575 186.6
[M]- 365.12685 186.6
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

patents stripe