CID 44921

63883-13-6

Structural Information

Molecular Formula
C22H25NO4
SMILES
CCN(CC)CCOC(=O)CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3CO2
InChI
InChI=1S/C22H25NO4/c1-3-23(4-2)11-12-26-21(24)14-16-9-10-19-20(13-16)27-15-17-7-5-6-8-18(17)22(19)25/h5-10,13H,3-4,11-12,14-15H2,1-2H3
InChIKey
AFOMFXAEPQHFDD-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.17834 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18562 187.7
[M+Na]+ 390.16756 197.9
[M+NH4]+ 385.21216 194.0
[M+K]+ 406.14150 192.3
[M-H]- 366.17106 191.4
[M+Na-2H]- 388.15301 191.1
[M]+ 367.17779 190.2
[M]- 367.17889 190.2
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.