CID 9840816

Monacolin j carboxylate

Structural Information

Molecular Formula
C19H30O5
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1
InChIKey
FJQFRDAWQRBFCG-IRUSZSJRSA-N
Compound name
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

338.20932 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21660 182.2
[M+Na]+ 361.19854 184.5
[M-H]- 337.20204 179.8
[M+NH4]+ 356.24314 194.1
[M+K]+ 377.17248 181.0
[M+H-H2O]+ 321.20658 176.5
[M+HCOO]- 383.20752 190.8
[M+CH3COO]- 397.22317 207.7
[M+Na-2H]- 359.18399 177.5
[M]+ 338.20877 179.0
[M]- 338.20987 179.0
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.