PubChemLite - Murihexocin c (C35H64O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-15-29(37)32(40)20-21-33(41)34-22-18-28(44-34)14-13-16-30(38)31(39)19-17-27(36)24-26-23-25(2)43-35(26)42/h23,25,27-34,36-41H,3-22,24H2,1-2H3

InChIKey

VYEJYURNQIJVJU-UHFFFAOYSA-N

Compound name

2-methyl-4-[2,5,6-trihydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl]-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.

Murihexocin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe