PubChemLite - Trilobalicin (C35H62O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O

InChI

InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-13-16-29(37)33-21-22-34(43-33)31(39)19-18-30(38)32-20-17-28(42-32)15-12-10-11-14-27(36)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3

InChIKey

FTBUPRVFMAYNFL-UHFFFAOYSA-N

Compound name

4-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-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]+	611.45174	261.8
[M+Na]+	633.43368	254.7
[M-H]-	609.43718	264.5
[M+NH4]+	628.47828	261.8
[M+K]+	649.40762	253.8
[M+H-H2O]+	593.44172	256.8
[M+HCOO]-	655.44266	264.2
[M+CH3COO]-	669.45831	256.5
[M+Na-2H]-	631.41913	245.1
[M]+	610.44391	265.1
[M]-	610.44501	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.45174

261.8

[M+Na]+

633.43368

254.7

[M-H]-

609.43718

264.5

[M+NH4]+

628.47828

261.8

[M+K]+

649.40762

253.8

[M+H-H2O]+

593.44172

256.8

[M+HCOO]-

655.44266

264.2

[M+CH3COO]-

669.45831

256.5

[M+Na-2H]-

631.41913

245.1

[M]+

610.44391

265.1

[M]-

610.44501

265.1

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

Trilobalicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe