CID 49551

2-diethylaminoethyl 5-hydroxydibenzo(a,d)cycloheptadiene-5-carboxylate hydrochloride

Structural Information

Molecular Formula
C22H27NO3
SMILES
CCN(CC)CCOC(=O)C1(C2=CC=CC=C2CCC3=CC=CC=C31)O
InChI
InChI=1S/C22H27NO3/c1-3-23(4-2)15-16-26-21(24)22(25)19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)22/h5-12,25H,3-4,13-16H2,1-2H3
InChIKey
KKLSTLBWDQWREH-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1991 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.206376 184.6
[M+Na]+ 376.188318 188.6
[M-H]- 352.191824 190.3
[M+NH4]+ 371.232923 200.2
[M+K]+ 392.162258 189.2
[M+H-H2O]+ 336.196360 178.5
[M+HCOO]- 398.197301 202.3
[M+CH3COO]- 412.212951 218.3
[M+Na-2H]- 374.173766 188.6
[M]+ 353.19855142 184.6
[M]- 353.19964858 184.6
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.