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]+ 354.20638 184.6
[M+Na]+ 376.18832 188.6
[M-H]- 352.19182 190.3
[M+NH4]+ 371.23292 200.2
[M+K]+ 392.16226 189.2
[M+H-H2O]+ 336.19636 178.5
[M+HCOO]- 398.19730 202.3
[M+CH3COO]- 412.21295 218.3
[M+Na-2H]- 374.17377 188.6
[M]+ 353.19855 184.6
[M]- 353.19965 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.