PubChemLite - 167696-97-1 (C35H64O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CC(CCCC(CC2=CC(OC2=O)C)O)O)O)O)O)O

InChI

InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3

InChIKey

UAKTZILOYPPNCD-UHFFFAOYSA-N

Compound name

2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-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]+	629.46228	266.0
[M+Na]+	651.44422	257.3
[M-H]-	627.44772	244.0
[M+NH4]+	646.48882	249.3
[M+K]+	667.41816	256.2
[M+H-H2O]+	611.45226	259.2
[M+HCOO]-	673.45320	250.4
[M+CH3COO]-	687.46885	257.9
[M+Na-2H]-	649.42967	248.3
[M]+	628.45445	269.3
[M]-	628.45555	269.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.46228

266.0

[M+Na]+

651.44422

257.3

[M-H]-

627.44772

244.0

[M+NH4]+

646.48882

249.3

[M+K]+

667.41816

256.2

[M+H-H2O]+

611.45226

259.2

[M+HCOO]-

673.45320

250.4

[M+CH3COO]-

687.46885

257.9

[M+Na-2H]-

649.42967

248.3

[M]+

628.45445

269.3

[M]-

628.45555

269.3

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

167696-97-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe