CID 23843920

6-oxocativic acid

Structural Information

Molecular Formula
C20H32O3
SMILES
CC1=CC(=O)C2[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCCC2(C)C)C
InChI
InChI=1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18?,20+/m0/s1
InChIKey
JJGYRVZPUJUFTR-DRWSLCSESA-N
Compound name
(3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

320.23514 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 176.8
[M+Na]+ 343.22436 181.9
[M-H]- 319.22786 178.8
[M+NH4]+ 338.26896 195.9
[M+K]+ 359.19830 178.8
[M+H-H2O]+ 303.23240 172.3
[M+HCOO]- 365.23334 189.0
[M+CH3COO]- 379.24899 211.0
[M+Na-2H]- 341.20981 175.7
[M]+ 320.23459 175.8
[M]- 320.23569 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe