PubChemLite - 5-[7,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one (C37H68O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(CCCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O

InChI

InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-14-16-21-31(39)20-15-12-13-17-22-32-28-30(27-29(2)38)37(42)43-32/h30-36,39-41H,3-28H2,1-2H3

InChIKey

JQYLOYZQPAYVNC-UHFFFAOYSA-N

Compound name

5-[7,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-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	265.0
[M+Na]+	647.48572	254.6
[M+NH4]+	642.53032	251.8
[M+K]+	663.45966	253.2
[M-H]-	623.48922	243.4
[M+Na-2H]-	645.47117	255.8
[M]+	624.49595	250.7
[M]-	624.49705	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.50378

265.0

[M+Na]+

647.48572

254.6

[M+NH4]+

642.53032

251.8

[M+K]+

663.45966

253.2

[M-H]-

623.48922

243.4

[M+Na-2H]-

645.47117

255.8

[M]+

624.49595

250.7

[M]-

624.49705

250.7

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

5-[7,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe