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]+ 342.20638 184.0
[M+Na]+ 364.18832 187.0
[M-H]- 340.19182 180.8
[M+NH4]+ 359.23292 208.4
[M+K]+ 380.16226 182.5
[M+H-H2O]+ 324.19636 174.9
[M+HCOO]- 386.19730 187.4
[M+CH3COO]- 400.21295 190.3
[M+Na-2H]- 362.17377 193.3
[M]+ 341.19855 184.9
[M]- 341.19965 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.