CID 10794466

Lyngbyaloside

Structural Information

Molecular Formula
C31H49BrO10
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2C[C@H]3C(C(C/C=C\C(CC(OC(=O)C([C@@](C2)(O3)O)C)/C=C/C=C/Br)C)O)C)OC)OC)OC
InChI
InChI=1S/C31H49BrO10/c1-18-11-10-13-24(33)19(2)25-16-23(41-30-28(38-7)27(37-6)26(36-5)21(4)39-30)17-31(35,42-25)20(3)29(34)40-22(15-18)12-8-9-14-32/h8-12,14,18-28,30,33,35H,13,15-17H2,1-7H3/b11-10-,12-8+,14-9+/t18?,19?,20?,21-,22?,23+,24?,25+,26-,27+,28+,30-,31-/m1/s1
InChIKey
RXKHKYLAQKUTIR-JFFWIJAFSA-N
Compound name
(1R,8Z,13S,15S)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

660.2509 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.25818 251.3
[M+Na]+ 683.24012 254.7
[M-H]- 659.24362 255.2
[M+NH4]+ 678.28472 251.9
[M+K]+ 699.21406 249.3
[M+H-H2O]+ 643.24816 253.4
[M+HCOO]- 705.24910 249.8
[M+CH3COO]- 719.26475 258.6
[M+Na-2H]- 681.22557 244.7
[M]+ 660.25035 269.4
[M]- 660.25145 269.4
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.