CID 10371085

Lyngbouilloside

Structural Information

Molecular Formula
C31H52O10
SMILES
CC/C=C/C=C/CC[C@@]1(C[C@@H]([C@@H](CC[C@H]2C[C@H](C[C@](O2)(CC(=O)O1)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC)O)OC)C)O)C
InChI
InChI=1S/C31H52O10/c1-7-8-9-10-11-12-15-30(4)18-24(32)20(2)13-14-22-16-23(17-31(35,40-22)19-25(33)41-30)39-29-28(37-6)26(34)27(36-5)21(3)38-29/h8-11,20-24,26-29,32,34-35H,7,12-19H2,1-6H3/b9-8+,11-10+/t20-,21+,22+,23-,24+,26-,27+,28-,29+,30-,31+/m1/s1
InChIKey
YYWHCGARYFKWST-ATGQZWQESA-N
Compound name
(1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

584.356 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.36328 241.8
[M+Na]+ 607.34522 242.3
[M-H]- 583.34872 241.0
[M+NH4]+ 602.38982 242.3
[M+K]+ 623.31916 243.8
[M+H-H2O]+ 567.35326 239.2
[M+HCOO]- 629.35420 240.0
[M+CH3COO]- 643.36985 251.0
[M+Na-2H]- 605.33067 236.6
[M]+ 584.35545 241.4
[M]- 584.35655 241.4
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

patents stripe