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
trans-(1S,3R)-2,2,3-trimethyl-3-[1-(4-methylphenyl)ethoxycarbonyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

284
Patents

318.1831 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.190376 173.7
[M+Na]+ 341.172318 180.0
[M-H]- 317.175824 179.2
[M+NH4]+ 336.216923 193.4
[M+K]+ 357.146258 177.9
[M+H-H2O]+ 301.180360 169.4
[M+HCOO]- 363.181301 191.1
[M+CH3COO]- 377.196951 206.3
[M+Na-2H]- 339.157766 171.9
[M]+ 318.18255142 175.2
[M]- 318.18364858 175.2
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.