CID 3009288

(2s,3r,4r,5r,6s)-2-[(2r,3s,4r,5r)-4-hydroxy-2-(hydroxymethyl)-6-[(5'r)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl]-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C45H72O15
SMILES
C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)C7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C45H72O15/c1-19-9-14-45(54-18-19)20(2)30-28(60-45)16-27-25-8-7-24-15-23(10-12-43(24,5)26(25)11-13-44(27,30)6)38-40(59-42-36(52)34(50)32(48)22(4)56-42)37(53)39(29(17-46)57-38)58-41-35(51)33(49)31(47)21(3)55-41/h7,19-23,25-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,23+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38?,39-,40-,41+,42+,43+,44+,45?/m1/s1
InChIKey
CQUMZTGOTGYOOM-ILCBXTRLSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

852.4871 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.49438 292.1
[M+Na]+ 875.47632 292.6
[M-H]- 851.47982 287.1
[M+NH4]+ 870.52092 292.6
[M+K]+ 891.45026 298.2
[M+H-H2O]+ 835.48436 289.8
[M+HCOO]- 897.48530 293.3
[M+CH3COO]- 911.50095 295.9
[M+Na-2H]- 873.46177 311.8
[M]+ 852.48655 295.4
[M]- 852.48765 295.4
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.