CID 162855286

(2s,3r,4r,5r,6s)-2-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1r,2r,4s,5'r,6r,7s,8s,9s,12r,13r,16s,18s)-8-hydroxy-5',7,9,13-tetramethylspiro[5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C39H60O15
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@]46C=C[C@@]7([C@@]5(CC[C@@H](C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)OO6)C)O)C)OC1
InChI
InChI=1S/C39H60O15/c1-18-6-11-38(47-17-18)20(3)39(46)25(52-38)14-24-35(39,5)10-8-23-34(4)9-7-21(15-36(34)12-13-37(23,24)54-53-36)49-33-31(29(44)27(42)22(16-40)50-33)51-32-30(45)28(43)26(41)19(2)48-32/h12-13,18-33,40-46H,6-11,14-17H2,1-5H3/t18-,19+,20-,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-,34-,35+,36-,37-,38-,39-/m1/s1
InChIKey
YNRNLDFFVHYYGI-XQZXXAQBSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16S,18S)-8-hydroxy-5',7,9,13-tetramethylspiro[5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.39325 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.40053 273.8
[M+Na]+ 791.38247 271.8
[M-H]- 767.38597 268.4
[M+NH4]+ 786.42707 273.6
[M+K]+ 807.35641 278.1
[M+H-H2O]+ 751.39051 275.5
[M+HCOO]- 813.39145 274.7
[M+CH3COO]- 827.40710 277.7
[M+Na-2H]- 789.36792 289.4
[M]+ 768.39270 275.2
[M]- 768.39380 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.