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]+ 368.149246 186.1
[M+Na]+ 390.131188 190.9
[M-H]- 366.134694 197.8
[M+NH4]+ 385.175793 197.6
[M+K]+ 406.105128 193.5
[M+H-H2O]+ 350.139230 179.0
[M+HCOO]- 412.140171 207.1
[M+CH3COO]- 426.155821 218.5
[M+Na-2H]- 388.116636 184.8
[M]+ 367.14142142 185.9
[M]- 367.14251858 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.