CID 101797533

Q63399168

Structural Information

Molecular Formula
C38H60O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@]34CC[C@H]5[C@@]6(CCC[C@@]([C@H]6CC[C@]5(C3)CC4=C)(C)C(=O)O)C)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1
InChIKey
RAIDWZDHEYTVLQ-KKZJXQHPSA-N
Compound name
(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.38306 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.39034 269.5
[M+Na]+ 811.37228 269.6
[M-H]- 787.37578 264.1
[M+NH4]+ 806.41688 269.0
[M+K]+ 827.34622 268.7
[M+H-H2O]+ 771.38032 262.8
[M+HCOO]- 833.38126 270.3
[M+CH3COO]- 847.39691 273.6
[M+Na-2H]- 809.35773 290.7
[M]+ 788.38251 268.8
[M]- 788.38361 268.8
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

No patent data available for this compound.