PubChemLite - Muricatin b (C35H64O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O

InChI

InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-16-19-31(38)34(40)32(39)22-21-30(37)33-23-20-29(43-33)18-15-13-14-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3

InChIKey

FGCDKPLSSBIFSL-UHFFFAOYSA-N

Compound name

4-[2-hydroxy-7-[5-(1,4,5,6-tetrahydroxynonadecyl)oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	613.46742	259.2
[M+Na]+	635.44936	257.2
[M+NH4]+	630.49396	246.8
[M+K]+	651.42330	247.7
[M-H]-	611.45286	240.5
[M+Na-2H]-	633.43481	249.6
[M]+	612.45959	257.1
[M]-	612.46069	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.46742

259.2

[M+Na]+

635.44936

257.2

[M+NH4]+

630.49396

246.8

[M+K]+

651.42330

247.7

[M-H]-

611.45286

240.5

[M+Na-2H]-

633.43481

249.6

[M]+

612.45959

257.1

[M]-

612.46069

257.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Muricatin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe