CID 2839111

3-((4-(2,3-dimethylphenoxy)phenyl)carbamoyl)-1,2,2-trimethylcyclopentanecarboxylic acid

Structural Information

Molecular Formula
C24H29NO4
SMILES
CC1=C(C(=CC=C1)OC2=CC=C(C=C2)NC(=O)C3CCC(C3(C)C)(C)C(=O)O)C
InChI
InChI=1S/C24H29NO4/c1-15-7-6-8-20(16(15)2)29-18-11-9-17(10-12-18)25-21(26)19-13-14-24(5,22(27)28)23(19,3)4/h6-12,19H,13-14H2,1-5H3,(H,25,26)(H,27,28)
InChIKey
DJSQHDSOHDWBAC-UHFFFAOYSA-N
Compound name
3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.20966 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.216936 193.7
[M+Na]+ 418.198878 200.0
[M-H]- 394.202384 202.6
[M+NH4]+ 413.243483 209.8
[M+K]+ 434.172818 196.3
[M+H-H2O]+ 378.206920 187.0
[M+HCOO]- 440.207861 212.6
[M+CH3COO]- 454.223511 223.9
[M+Na-2H]- 416.184326 191.8
[M]+ 395.20911142 195.0
[M]- 395.21020858 195.0
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.