CID 171990366

Leptolyngbyalide a

Structural Information

Molecular Formula
C57H99BrO12
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CC(C(C)C(CC(C(C)(C)C(C/C(=C/C(C1(C2CC(O1)CC(CC(CC(C/C(=C\C(=O)O2)/C)C)O)C)C)O)/C)O)O)O)O)CC(=C)/C(=C\Br)/OC
InChI
InChI=1S/C57H99BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-54(65)68-45(33-42(6)49(37-58)67-11)34-47(60)43(7)48(61)36-51(63)56(8,9)50(62)30-41(5)31-52(64)57(10)53-35-46(70-57)29-40(4)28-44(59)27-38(2)26-39(3)32-55(66)69-53/h31-32,37-38,40,43-48,50-53,59-64H,6,12-30,33-36H2,1-5,7-11H3/b39-32-,41-31+,49-37+
InChIKey
MWWOEWNPMXIBPQ-NNQCBKBFSA-N
Compound name
[(1E,15E)-1-bromo-7,9,11,13,17-pentahydroxy-17-[(4Z)-9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl]-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1054.632 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.6393 311.8
[M+Na]+ 1077.6212 313.4
[M-H]- 1053.6247 315.7
[M+NH4]+ 1072.6658 313.2
[M+K]+ 1093.5952 298.9
[M+H-H2O]+ 1037.6293 290.4
[M+HCOO]- 1099.6302 313.3
[M+CH3COO]- 1113.6459 318.7
[M+Na-2H]- 1075.6067 335.5
[M]+ 1054.6315 331.2
[M]- 1054.6325 331.2
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.