CID 64359

Brn 2897090

Structural Information

Molecular Formula
C21H27NO3
SMILES
CC12CC3(CC(C1)(CC(C2)(C3)C(=O)NC4=CC=CC=C4C(=O)O)C)C
InChI
InChI=1S/C21H27NO3/c1-18-8-19(2)10-20(3,9-18)13-21(11-18,12-19)17(25)22-15-7-5-4-6-14(15)16(23)24/h4-7H,8-13H2,1-3H3,(H,22,25)(H,23,24)
InChIKey
JDMHWDBJQCVYOI-UHFFFAOYSA-N
Compound name
2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1991 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 184.0
[M+Na]+ 364.188318 187.0
[M-H]- 340.191824 180.8
[M+NH4]+ 359.232923 208.4
[M+K]+ 380.162258 182.5
[M+H-H2O]+ 324.196360 174.9
[M+HCOO]- 386.197301 187.4
[M+CH3COO]- 400.212951 190.3
[M+Na-2H]- 362.173766 193.3
[M]+ 341.19855142 184.9
[M]- 341.19964858 184.9
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.