CID 118984363

Tocanfilo

Structural Information

Molecular Formula
C19H26O4
SMILES
CC1=CC=C(C=C1)C(C)OC(=O)[C@@]2(CC[C@@H](C2(C)C)C(=O)O)C
InChI
InChI=1S/C19H26O4/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)/t13?,15-,19+/m1/s1
InChIKey
KRWZVKRKTWCYPR-NRYXDWBNSA-N
Compound name
(1S,3R)-2,2,3-trimethyl-3-[1-(4-methylphenyl)ethoxycarbonyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

356
Patents

318.1831 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 175.1
[M+Na]+ 341.17232 184.0
[M+NH4]+ 336.21692 183.8
[M+K]+ 357.14626 178.0
[M-H]- 317.17582 176.1
[M+Na-2H]- 339.15777 180.9
[M]+ 318.18255 176.7
[M]- 318.18365 176.7
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.