CID 476914

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

Structural Information

Molecular Formula
C21H22N2O4
SMILES
CC(=O)NCC1CC(=O)N(C1)C2=CC=C(C=C2)C3=CC=C(C(=O)C=C3)OC
InChI
InChI=1S/C21H22N2O4/c1-14(24)22-12-15-11-21(26)23(13-15)18-7-3-16(4-8-18)17-5-9-19(25)20(27-2)10-6-17/h3-10,15H,11-13H2,1-2H3,(H,22,24)
InChIKey
SBBXVCHKABQIME-UHFFFAOYSA-N
Compound name
N-[[1-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.15796 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 186.9
[M+Na]+ 389.14718 191.8
[M-H]- 365.15068 196.6
[M+NH4]+ 384.19178 198.4
[M+K]+ 405.12112 192.7
[M+H-H2O]+ 349.15522 178.2
[M+HCOO]- 411.15616 207.4
[M+CH3COO]- 425.17181 218.7
[M+Na-2H]- 387.13263 184.8
[M]+ 366.15741 185.2
[M]- 366.15851 185.2
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.