CID 90680614

Chembl3286746

Structural Information

Molecular Formula
C38H60O18
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,21(37)6-10-38(16,15-37)56-32-29(49)26(46)23(43)18(13-40)52-32)7-4-8-36(20,3)34(50)55-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
InChIKey
SXASOHGRMKYDJK-HYDKPPNVSA-N
Compound name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.378 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.38528 270.4
[M+Na]+ 827.36722 270.3
[M-H]- 803.37072 264.9
[M+NH4]+ 822.41182 269.8
[M+K]+ 843.34116 269.9
[M+H-H2O]+ 787.37526 264.0
[M+HCOO]- 849.37620 271.1
[M+CH3COO]- 863.39185 274.4
[M+Na-2H]- 825.35267 291.5
[M]+ 804.37745 268.8
[M]- 804.37855 268.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.