CID 171990439

Leptolyngbyalide b

Structural Information

Molecular Formula
C57H100O12
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)OC
InChI
InChI=1S/C57H100O12/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-54(64)67-46(34-42(6)44(8)66-12)35-48(59)43(7)49(60)37-51(62)56(9,10)50(61)31-41(5)32-52(63)57(11)53-36-47(69-57)30-40(4)29-45(58)28-38(2)27-39(3)33-55(65)68-53/h32-33,38,40,43,45-53,58-63H,6,8,13-31,34-37H2,1-5,7,9-12H3/b39-33-,41-32+
InChIKey
UPAUPXVTMJYUNC-BIMCLXCJSA-N
Compound name
[(15E)-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

976.7215 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.72878 305.9
[M+Na]+ 999.71072 307.8
[M-H]- 975.71422 310.3
[M+NH4]+ 994.75532 307.6
[M+K]+ 1015.6847 292.5
[M+H-H2O]+ 959.71876 283.3
[M+HCOO]- 1021.7197 307.9
[M+CH3COO]- 1035.7354 319.9
[M+Na-2H]- 997.69617 331.5
[M]+ 976.72095 328.0
[M]- 976.72205 328.0
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.