CID 162858942

(2s,3r,4r,5r,6s)-2-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1s,2r,4s,5'r,6r,7s,8r,9r,12r,13r,16s,18s)-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
C39H60O14
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]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)C)OC1
InChI
InChI=1S/C39H60O14/c1-18-6-11-39(46-17-18)19(2)26-22(51-39)14-25-35(26,4)9-8-24-36(5)10-7-21(15-37(36)12-13-38(24,25)53-52-37)48-34-32(30(44)28(42)23(16-40)49-34)50-33-31(45)29(43)27(41)20(3)47-33/h12-13,18-34,40-45H,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
YNGKHNOQSPLFRE-UZZXZPFFSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8R,9R,12R,13R,16S,18S)-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

4
Patents

752.3983 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.40558 269.9
[M+Na]+ 775.38752 267.7
[M-H]- 751.39102 264.1
[M+NH4]+ 770.43212 269.6
[M+K]+ 791.36146 275.2
[M+H-H2O]+ 735.39556 271.4
[M+HCOO]- 797.39650 270.9
[M+CH3COO]- 811.41215 274.0
[M+Na-2H]- 773.37297 285.9
[M]+ 752.39775 271.8
[M]- 752.39885 271.8
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

patents stripe