CID 162987206

(2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1r,2s,3's,4s,5'r,6s,7s,8r,9s,12s,13r,16s,18s,19s)-3'-hydroxy-5',7,9,13-tetramethyl-19-[(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-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

Structural Information

Molecular Formula
C39H64O15
SMILES
C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)OC1)O
InChI
InChI=1S/C39H64O15/c1-16-9-27(42)39(49-15-16)17(2)28-24(54-39)12-21-19-11-23(51-36-34(48)32(46)30(44)26(14-41)53-36)22-10-18(5-7-37(22,3)20(19)6-8-38(21,28)4)50-35-33(47)31(45)29(43)25(13-40)52-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+/m1/s1
InChIKey
JLLFUINRPWOBGS-HDVFPQLBSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3'-hydroxy-5',7,9,13-tetramethyl-19-[(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-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.4245 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.43178 277.1
[M+Na]+ 795.41372 277.1
[M-H]- 771.41722 271.1
[M+NH4]+ 790.45832 276.9
[M+K]+ 811.38766 283.3
[M+H-H2O]+ 755.42176 272.9
[M+HCOO]- 817.42270 278.0
[M+CH3COO]- 831.43835 281.0
[M+Na-2H]- 793.39917 294.6
[M]+ 772.42395 276.3
[M]- 772.42505 276.3
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.