CID 122196598

Chembl3638307

Structural Information

Molecular Formula
C23H38O10
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@@H]([C@@H](C2=C([C@H]([C@@H]([C@@H]([C@@H]12)CC[C@H](C[C@H](CC(=O)O)O)O)C)O)O)O)O
InChI
InChI=1S/C23H38O10/c1-4-10(2)23(32)33-16-9-15(26)21(30)19-18(16)14(11(3)20(29)22(19)31)6-5-12(24)7-13(25)8-17(27)28/h10-16,18,20-21,24-26,29-31H,4-9H2,1-3H3,(H,27,28)/t10-,11+,12+,13+,14-,15-,16-,18-,20-,21-/m0/s1
InChIKey
QKTMHYRKOJXRLQ-AEIVNDRXSA-N
Compound name
(3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,4,5,6-tetrahydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.2465 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.253776 208.2
[M+Na]+ 497.235718 207.5
[M-H]- 473.239224 201.3
[M+NH4]+ 492.280323 212.3
[M+K]+ 513.209658 207.1
[M+H-H2O]+ 457.243760 203.0
[M+HCOO]- 519.244701 208.4
[M+CH3COO]- 533.260351 231.6
[M+Na-2H]- 495.221166 196.9
[M]+ 474.24595142 206.4
[M]- 474.24704858 206.4
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.