CID 3009628

Chembl450149

Structural Information

Molecular Formula
C20H30O4
SMILES
CC(C)C(=O)CC[C@H]1C(=CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)C=O
InChI
InChI=1S/C20H30O4/c1-13(2)16(22)8-7-15-14(12-21)6-9-17-19(15,3)10-5-11-20(17,4)18(23)24/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,23,24)/t15-,17+,19+,20+/m0/s1
InChIKey
UCRJIYGYSLKACR-JQERWDHBSA-N
Compound name
(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 179.2
[M+Na]+ 357.20364 183.4
[M-H]- 333.20714 180.8
[M+NH4]+ 352.24824 197.2
[M+K]+ 373.17758 180.8
[M+H-H2O]+ 317.21168 174.7
[M+HCOO]- 379.21262 190.8
[M+CH3COO]- 393.22827 212.0
[M+Na-2H]- 355.18909 177.9
[M]+ 334.21387 178.0
[M]- 334.21497 178.0
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.