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]+ 368.185616 185.8
[M+Na]+ 390.167558 190.3
[M-H]- 366.171064 193.5
[M+NH4]+ 385.212163 198.6
[M+K]+ 406.141498 193.1
[M+H-H2O]+ 350.175600 179.3
[M+HCOO]- 412.176541 204.4
[M+CH3COO]- 426.192191 223.7
[M+Na-2H]- 388.153006 189.4
[M]+ 367.17779142 188.9
[M]- 367.17888858 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.