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]+ 475.25378 208.2
[M+Na]+ 497.23572 207.5
[M-H]- 473.23922 201.3
[M+NH4]+ 492.28032 212.3
[M+K]+ 513.20966 207.1
[M+H-H2O]+ 457.24376 203.0
[M+HCOO]- 519.24470 208.4
[M+CH3COO]- 533.26035 231.6
[M+Na-2H]- 495.22117 196.9
[M]+ 474.24595 206.4
[M]- 474.24705 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.