CID 23786290

(1r,4ar,5s)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2h-naphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@]12CCC[C@@](C1CCC(=C)[C@@H]2CCC(C)(C=C)O)(C)C(=O)O
InChI
InChI=1S/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/t15-,16?,18?,19+,20+/m0/s1
InChIKey
LMODNMXJBXUOQF-NFSBWDCGSA-N
Compound name
(1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

320.23514 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 178.5
[M+Na]+ 343.22436 182.3
[M-H]- 319.22786 178.5
[M+NH4]+ 338.26896 196.6
[M+K]+ 359.19830 177.9
[M+H-H2O]+ 303.23240 174.8
[M+HCOO]- 365.23334 187.3
[M+CH3COO]- 379.24899 206.5
[M+Na-2H]- 341.20981 179.0
[M]+ 320.23459 173.4
[M]- 320.23569 173.4
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

No patent data available for this compound.