CID 171990451

Leptolyngbyalide c

Structural Information

Molecular Formula
C56H98O12
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(=O)C
InChI
InChI=1S/C56H98O12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-53(64)66-45(33-41(6)43(8)57)34-47(59)42(7)48(60)36-50(62)55(9,10)49(61)30-40(5)31-51(63)56(11)52-35-46(68-56)29-39(4)28-44(58)27-37(2)26-38(3)32-54(65)67-52/h31-32,37,39,42,44-52,58-63H,6,12-30,33-36H2,1-5,7-11H3/b38-32-,40-31+
InChIKey
VMYNYOMZAMEUNV-XCPJDKTCSA-N
Compound name
[(E)-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]-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

962.7058 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.71308 303.5
[M+Na]+ 985.69502 305.4
[M-H]- 961.69852 307.9
[M+NH4]+ 980.73962 305.2
[M+K]+ 1001.6690 290.2
[M+H-H2O]+ 945.70306 280.9
[M+HCOO]- 1007.7040 305.5
[M+CH3COO]- 1021.7197 317.6
[M+Na-2H]- 983.68047 329.0
[M]+ 962.70525 325.5
[M]- 962.70635 325.5
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.