PubChemLite - 2-methyl-4-[2,10,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2h-furan-5-one (C37H68O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-14-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-12-11-13-16-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3

InChIKey

HVFIEGOJQDOBGC-UHFFFAOYSA-N

Compound name

2-methyl-4-[2,10,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-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]+	625.50378	266.0
[M+Na]+	647.48572	265.0
[M+NH4]+	642.53032	250.6
[M+K]+	663.45966	252.3
[M-H]-	623.48922	242.4
[M+Na-2H]-	645.47117	257.1
[M]+	624.49595	264.5
[M]-	624.49705	264.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.50378

266.0

[M+Na]+

647.48572

265.0

[M+NH4]+

642.53032

250.6

[M+K]+

663.45966

252.3

[M-H]-

623.48922

242.4

[M+Na-2H]-

645.47117

257.1

[M]+

624.49595

264.5

[M]-

624.49705

264.5

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

2-methyl-4-[2,10,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2h-furan-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe