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]+ 887.499876 292.7
[M+Na]+ 909.481818 292.6
[M-H]- 885.485324 286.7
[M+NH4]+ 904.526423 292.5
[M+K]+ 925.455758 294.6
[M+H-H2O]+ 869.489860 289.3
[M+HCOO]- 931.490801 293.3
[M+CH3COO]- 945.506451 296.0
[M+Na-2H]- 907.467266 316.3
[M]+ 886.49205142 295.4
[M]- 886.49314858 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.