PubChemLite - 142488-56-0 (C35H64O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(CCCCC(CC2=CC(OC2=O)C)O)O)O)O

InChI

InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3

InChIKey

KMWNDWVUJGIBII-UHFFFAOYSA-N

Compound name

2-methyl-4-[2,7,13-trihydroxy-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]+	597.47248	257.8
[M+Na]+	619.45442	257.2
[M+NH4]+	614.49902	244.4
[M+K]+	635.42836	257.5
[M-H]-	595.45792	256.5
[M+Na-2H]-	617.43987	249.4
[M]+	596.46465	256.4
[M]-	596.46575	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.47248

257.8

[M+Na]+

619.45442

257.2

[M+NH4]+

614.49902

244.4

[M+K]+

635.42836

257.5

[M-H]-

595.45792

256.5

[M+Na-2H]-

617.43987

249.4

[M]+

596.46465

256.4

[M]-

596.46575

256.4

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

142488-56-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe