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 185.8
[M+Na]+ 390.16756 190.3
[M-H]- 366.17106 193.5
[M+NH4]+ 385.21216 198.6
[M+K]+ 406.14150 193.1
[M+H-H2O]+ 350.17560 179.3
[M+HCOO]- 412.17654 204.4
[M+CH3COO]- 426.19219 223.7
[M+Na-2H]- 388.15301 189.4
[M]+ 367.17779 188.9
[M]- 367.17889 188.9
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.