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
trans-(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]+ 318.169996 172.2
[M+Na]+ 340.151938 178.2
[M-H]- 316.155444 177.7
[M+NH4]+ 335.196543 191.3
[M+K]+ 356.125878 175.8
[M+H-H2O]+ 300.159980 167.7
[M+HCOO]- 362.160921 191.1
[M+CH3COO]- 376.176571 207.7
[M+Na-2H]- 338.137386 171.4
[M]+ 317.16217142 171.9
[M]- 317.16326858 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.