CID 132568945

(2r,3r,4s,5s,6r)-2-[[(1s,2s,2's,4s,6s,7s,8r,9s,12s,13s,14r,16r,18s)-14,18-dihydroxy-2',7,9,13-tetramethyl-16-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-2'-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C39H64O16
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H](C[C@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)O)C)O[C@]17CC[C@@](O7)(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C39H64O16/c1-17-26-22(54-39(17)10-9-35(2,55-39)16-50-33-31(47)29(45)27(43)23(14-40)52-33)12-21-19-5-8-38(49)13-18(51-34-32(48)30(46)28(44)24(15-41)53-34)11-25(42)37(38,4)20(19)6-7-36(21,26)3/h17-34,40-49H,5-16H2,1-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-/m0/s1
InChIKey
WSUBIRDCWXZXPM-WWXIWUKASA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(1S,2S,2'S,4S,6S,7S,8R,9S,12S,13S,14R,16R,18S)-14,18-dihydroxy-2',7,9,13-tetramethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-2'-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.41943 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.42671 279.1
[M+Na]+ 811.40865 279.6
[M-H]- 787.41215 275.4
[M+NH4]+ 806.45325 279.4
[M+K]+ 827.38259 287.0
[M+H-H2O]+ 771.41669 274.6
[M+HCOO]- 833.41763 280.3
[M+CH3COO]- 847.43328 283.2
[M+Na-2H]- 809.39410 292.7
[M]+ 788.41888 276.4
[M]- 788.41998 276.4
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.