CID 36900

Brn 3011626

Structural Information

Molecular Formula
C24H27NO2
SMILES
CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)C3)NC5=CC=CC=C5C(=O)O
InChI
InChI=1S/C24H27NO2/c1-15-6-7-19(24-12-16-8-17(13-24)10-18(9-16)14-24)11-22(15)25-21-5-3-2-4-20(21)23(26)27/h2-7,11,16-18,25H,8-10,12-14H2,1H3,(H,26,27)
InChIKey
DPIUMDQQCANRET-UHFFFAOYSA-N
Compound name
2-[5-(1-adamantyl)-2-methylanilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2042 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.21148 183.2
[M+Na]+ 384.19342 183.7
[M-H]- 360.19692 182.8
[M+NH4]+ 379.23802 201.0
[M+K]+ 400.16736 178.2
[M+H-H2O]+ 344.20146 173.0
[M+HCOO]- 406.20240 188.0
[M+CH3COO]- 420.21805 188.9
[M+Na-2H]- 382.17887 190.3
[M]+ 361.20365 181.5
[M]- 361.20475 181.5
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.