CID 139595572

Ns00009315

Structural Information

Molecular Formula
C21H27NO2
SMILES
CC1=CC(=CC(=C1N)C)C(C)(C)C2=CC=C(C=C2)C(C)(C)C(=O)O
InChI
InChI=1S/C21H27NO2/c1-13-11-17(12-14(2)18(13)22)20(3,4)15-7-9-16(10-8-15)21(5,6)19(23)24/h7-12H,22H2,1-6H3,(H,23,24)
InChIKey
JIEZRQYJPCADAW-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-amino-3,5-dimethylphenyl)propan-2-yl]phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.2042 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.211476 179.5
[M+Na]+ 348.193418 186.1
[M-H]- 324.196924 184.9
[M+NH4]+ 343.238023 193.1
[M+K]+ 364.167358 182.0
[M+H-H2O]+ 308.201460 172.9
[M+HCOO]- 370.202401 196.8
[M+CH3COO]- 384.218051 214.7
[M+Na-2H]- 346.178866 180.7
[M]+ 325.20365142 179.7
[M]- 325.20474858 179.7
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.