CID 132568943

(2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[[(1s,2s,2's,4s,6s,7s,8r,9s,12s,13s,14r,16r,18r)-14-hydroxy-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]oxane-3,4,5-triol

Structural Information

Molecular Formula
C39H64O15
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]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)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/C39H64O15/c1-17-27-23(53-39(17)10-9-36(2,54-39)16-49-34-32(47)30(45)28(43)24(14-40)51-34)13-22-20-6-5-18-11-19(50-35-33(48)31(46)29(44)25(15-41)52-35)12-26(42)38(18,4)21(20)7-8-37(22,27)3/h17-35,40-48H,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
CUNUDMSLBOGLFM-ZGZXFPDYSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,2'S,4S,6S,7S,8R,9S,12S,13S,14R,16R,18R)-14-hydroxy-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]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.4245 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.43178 277.2
[M+Na]+ 795.41372 277.7
[M-H]- 771.41722 273.2
[M+NH4]+ 790.45832 277.5
[M+K]+ 811.38766 286.2
[M+H-H2O]+ 755.42176 272.5
[M+HCOO]- 817.42270 278.5
[M+CH3COO]- 831.43835 281.5
[M+Na-2H]- 793.39917 290.9
[M]+ 772.42395 275.2
[M]- 772.42505 275.2
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.