CID 476913

N-[[4-[4-(4-methoxy-5-oxo-cyclohepta-1,3,6-trien-1-yl)phenyl]-5-oxo-tetrahydrofuran-2-yl]methyl]acetamide

Structural Information

Molecular Formula
C21H21NO5
SMILES
CC(=O)NCC1CC(C(=O)O1)C2=CC=C(C=C2)C3=CC=C(C(=O)C=C3)OC
InChI
InChI=1S/C21H21NO5/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/h3-10,17-18H,11-12H2,1-2H3,(H,22,23)
InChIKey
CFSIYCZGARYCHZ-UHFFFAOYSA-N
Compound name
N-[[4-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-5-oxooxolan-2-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.14197 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 186.1
[M+Na]+ 390.13119 190.9
[M-H]- 366.13469 197.8
[M+NH4]+ 385.17579 197.6
[M+K]+ 406.10513 193.5
[M+H-H2O]+ 350.13923 179.0
[M+HCOO]- 412.14017 207.1
[M+CH3COO]- 426.15582 218.5
[M+Na-2H]- 388.11664 184.8
[M]+ 367.14142 185.9
[M]- 367.14252 185.9
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.