CID 2826354

73349-44-7

Structural Information

Molecular Formula
C21H27NO3
SMILES
C1CCC(CC1)N2C(=O)C3=CC=CC=C3C(C24CCCCC4)C(=O)O
InChI
InChI=1S/C21H27NO3/c23-19-17-12-6-5-11-16(17)18(20(24)25)21(13-7-2-8-14-21)22(19)15-9-3-1-4-10-15/h5-6,11-12,15,18H,1-4,7-10,13-14H2,(H,24,25)
InChIKey
HOSRWXXLRWQPPH-UHFFFAOYSA-N
Compound name
2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

341.1991 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 183.9
[M+Na]+ 364.188318 185.8
[M-H]- 340.191824 188.2
[M+NH4]+ 359.232923 197.2
[M+K]+ 380.162258 180.7
[M+H-H2O]+ 324.196360 173.9
[M+HCOO]- 386.197301 192.1
[M+CH3COO]- 400.212951 190.6
[M+Na-2H]- 362.173766 183.3
[M]+ 341.19855142 172.9
[M]- 341.19964858 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe