CID 776129

Dtxsid40218066

Structural Information

Molecular Formula
C18H23NO4
SMILES
CC(=O)C1=CC=C(C=C1)NC(=O)[C@H]2CC[C@@](C2(C)C)(C)C(=O)O
InChI
InChI=1S/C18H23NO4/c1-11(20)12-5-7-13(8-6-12)19-15(21)14-9-10-18(4,16(22)23)17(14,2)3/h5-8,14H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t14-,18+/m1/s1
InChIKey
SFCROKYNRQQVIP-KDOFPFPSSA-N
Compound name
(1R,3S)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.16272 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17000 172.2
[M+Na]+ 340.15194 178.2
[M-H]- 316.15544 177.7
[M+NH4]+ 335.19654 191.3
[M+K]+ 356.12588 175.8
[M+H-H2O]+ 300.15998 167.7
[M+HCOO]- 362.16092 191.1
[M+CH3COO]- 376.17657 207.7
[M+Na-2H]- 338.13739 171.4
[M]+ 317.16217 171.9
[M]- 317.16327 171.9
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.