CID 10102192

16,23-epoxy-5beta-cholestane triglycoside

Structural Information

Molecular Formula
C45H74O17
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(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@H]([C@@H]1O)C=C(C)C
InChI
InChI=1S/C45H74O17/c1-18(2)13-27-31(48)19(3)30-26(58-27)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,30)6)57-42-39(36(53)33(50)28(16-46)59-42)62-43-40(37(54)34(51)29(17-47)60-43)61-41-38(55)35(52)32(49)20(4)56-41/h13,19-43,46-55H,7-12,14-17H2,1-6H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-/m0/s1
InChIKey
AJNYRTVTKHEZMG-BYMWGYRGSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6S,7R,8S,9R,10S,13S,14S,17S,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

886.4926 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.49988 292.7
[M+Na]+ 909.48182 292.6
[M-H]- 885.48532 286.7
[M+NH4]+ 904.52642 292.5
[M+K]+ 925.45576 294.6
[M+H-H2O]+ 869.48986 289.3
[M+HCOO]- 931.49080 293.3
[M+CH3COO]- 945.50645 296.0
[M+Na-2H]- 907.46727 316.3
[M]+ 886.49205 295.4
[M]- 886.49315 295.4
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.