CID 42608264

(-)-8,16-dihydroxy-19-serrulatanoic acid

Structural Information

Molecular Formula
C20H30O4
SMILES
C[C@@H]1CC([C@@H](C2=C1C=CC(=C2)C(=O)O)[C@@H](C)CCCC(C)(C)O)O
InChI
InChI=1S/C20H30O4/c1-12(6-5-9-20(3,4)24)18-16-11-14(19(22)23)7-8-15(16)13(2)10-17(18)21/h7-8,11-13,17-18,21,24H,5-6,9-10H2,1-4H3,(H,22,23)/t12-,13+,17?,18+/m0/s1
InChIKey
MZFHFVCNGLTFGX-ONGAXQOZSA-N
Compound name
(5R,8R)-7-hydroxy-8-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 182.0
[M+Na]+ 357.20364 186.1
[M-H]- 333.20714 181.5
[M+NH4]+ 352.24824 195.1
[M+K]+ 373.17758 182.3
[M+H-H2O]+ 317.21168 176.5
[M+HCOO]- 379.21262 192.5
[M+CH3COO]- 393.22827 209.7
[M+Na-2H]- 355.18909 180.3
[M]+ 334.21387 181.1
[M]- 334.21497 181.1
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.