CID 57002

5h-dibenzo(a,d)cycloheptene-5-carboxylic acid, 10,11-dihydro-5-hydroxy-, (1-methyl-3-piperidyl) ester

Structural Information

Molecular Formula
C22H25NO3
SMILES
CN1CCCC(C1)OC(=O)C2(C3=CC=CC=C3CCC4=CC=CC=C42)O
InChI
InChI=1S/C22H25NO3/c1-23-14-6-9-18(15-23)26-21(24)22(25)19-10-4-2-7-16(19)12-13-17-8-3-5-11-20(17)22/h2-5,7-8,10-11,18,25H,6,9,12-15H2,1H3
InChIKey
KSXVDJKOZRKKQB-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-3-yl) 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

351.18344 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 185.2
[M+Na]+ 374.17266 189.3
[M-H]- 350.17616 190.9
[M+NH4]+ 369.21726 198.8
[M+K]+ 390.14660 188.0
[M+H-H2O]+ 334.18070 177.2
[M+HCOO]- 396.18164 197.3
[M+CH3COO]- 410.19729 193.2
[M+Na-2H]- 372.15811 187.9
[M]+ 351.18289 178.9
[M]- 351.18399 178.9
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.