CID 118753564

Chembl3544612

Structural Information

Molecular Formula
C23H34O8
SMILES
C[C@H]1C=CC2=CC(=O)C[C@@H]([C@@H]2[C@H]1CC[C@H](C[C@H](CC(=O)O)O)O)OC(=O)[C@@H](C)CCO
InChI
InChI=1S/C23H34O8/c1-13-3-4-15-9-17(26)11-20(31-23(30)14(2)7-8-24)22(15)19(13)6-5-16(25)10-18(27)12-21(28)29/h3-4,9,13-14,16,18-20,22,24-25,27H,5-8,10-12H2,1-2H3,(H,28,29)/t13-,14-,16+,18+,19-,20-,22-/m0/s1
InChIKey
YQUSOTXSTWKUSR-YOMJSHEQSA-N
Compound name
(3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-4-hydroxy-2-methylbutanoyl]oxy-2-methyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.22537 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.232646 202.7
[M+Na]+ 461.214588 202.5
[M-H]- 437.218094 199.4
[M+NH4]+ 456.259193 209.7
[M+K]+ 477.188528 200.9
[M+H-H2O]+ 421.222630 196.2
[M+HCOO]- 483.223571 208.8
[M+CH3COO]- 497.239221 226.4
[M+Na-2H]- 459.200036 194.6
[M]+ 438.22482142 202.6
[M]- 438.22591858 202.6
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.