CID 132579202

Cocosolide

Structural Information

Molecular Formula
C46H76O16
SMILES
CC[C@@H]1C[C@H]1[C@@H]2C[C@@H]3C[C@@H](C([C@@H](O3)CC(=O)O[C@@H](C[C@@H]4C[C@@H](C([C@@H](O4)CC(=O)O2)(C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)OC)OC)O)[C@@H]6C[C@H]6CC)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)OC)OC)O
InChI
InChI=1S/C46H76O16/c1-11-23-13-27(23)29-15-25-17-33(61-43-39(49)41(53-9)31(51-7)21-55-43)45(3,4)36(57-25)20-38(48)60-30(28-14-24(28)12-2)16-26-18-34(46(5,6)35(58-26)19-37(47)59-29)62-44-40(50)42(54-10)32(52-8)22-56-44/h23-36,39-44,49-50H,11-22H2,1-10H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKey
UZEBHYHXOFOAPB-FITCGFMWSA-N
Compound name
(1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.51337 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.52065 270.8
[M+Na]+ 907.50259 275.1
[M-H]- 883.50609 266.1
[M+NH4]+ 902.54719 270.9
[M+K]+ 923.47653 262.9
[M+H-H2O]+ 867.51063 259.4
[M+HCOO]- 929.51157 272.2
[M+CH3COO]- 943.52722 275.0
[M+Na-2H]- 905.48804 294.3
[M]+ 884.51282 273.0
[M]- 884.51392 273.0
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.