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

5
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

patents stripe