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]+ 439.23265 202.7
[M+Na]+ 461.21459 202.5
[M-H]- 437.21809 199.4
[M+NH4]+ 456.25919 209.7
[M+K]+ 477.18853 200.9
[M+H-H2O]+ 421.22263 196.2
[M+HCOO]- 483.22357 208.8
[M+CH3COO]- 497.23922 226.4
[M+Na-2H]- 459.20004 194.6
[M]+ 438.22482 202.6
[M]- 438.22592 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.