PubChemLite - Squamosinin a (C36H62O8)

Structural Information

Molecular Formula

SMILES

CCCCCC(C1CCC(O1)C2CCC(O2)C3CCC(O3)C(CCCCCCCCCCC(CC4=CC(OC4=O)C)O)O)O

InChI

InChI=1S/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3

InChIKey

LSLPYJYSYKQINA-UHFFFAOYSA-N

Compound name

4-[2,13-dihydroxy-13-[5-[5-[5-(1-hydroxyhexyl)oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]tridecyl]-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]+	623.45174	253.9
[M+Na]+	645.43368	253.5
[M+NH4]+	640.47828	254.8
[M+K]+	661.40762	259.1
[M-H]-	621.43718	258.9
[M+Na-2H]-	643.41913	246.6
[M]+	622.44391	254.5
[M]-	622.44501	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.45174

253.9

[M+Na]+

645.43368

253.5

[M+NH4]+

640.47828

254.8

[M+K]+

661.40762

259.1

[M-H]-

621.43718

258.9

[M+Na-2H]-

643.41913

246.6

[M]+

622.44391

254.5

[M]-

622.44501

254.5

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

Squamosinin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe