CID 72696165

Chembl4084409

Structural Information

Molecular Formula
C20H28O5
SMILES
C[C@@H]1C[C@H]([C@H](C2=CC(=C(C(=C12)O)O)C(=O)O)[C@@H](C)CCC=C(C)C)O
InChI
InChI=1S/C20H28O5/c1-10(2)6-5-7-11(3)16-13-9-14(20(24)25)18(22)19(23)17(13)12(4)8-15(16)21/h6,9,11-12,15-16,21-23H,5,7-8H2,1-4H3,(H,24,25)/t11-,12+,15+,16-/m0/s1
InChIKey
WELCNKRQSNXMDQ-OJDYBEQGSA-N
Compound name
(5R,7R,8S)-3,4,7-trihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

348.19366 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 183.2
[M+Na]+ 371.18288 188.2
[M-H]- 347.18638 181.9
[M+NH4]+ 366.22748 195.3
[M+K]+ 387.15682 184.0
[M+H-H2O]+ 331.19092 177.9
[M+HCOO]- 393.19186 193.0
[M+CH3COO]- 407.20751 211.8
[M+Na-2H]- 369.16833 177.7
[M]+ 348.19311 181.8
[M]- 348.19421 181.8
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.