Schembl29899699 (C43H72O7)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)C

InChI

InChI=1S/C43H72O7/c1-5-7-20-26-38-32-36(4)41(49-38)28-22-17-12-8-10-14-18-23-29-42(45)47-34-39(33-44)50-43(46)30-24-19-15-11-9-13-16-21-27-40-35(3)31-37(48-40)25-6-2/h31-32,39,44H,5-30,33-34H2,1-4H3/t39-/m0/s1

InChIKey

DAEGMUBQBSXQAO-KDXMTYKHSA-N

Compound name

[(2S)-3-hydroxy-2-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate

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]+	701.535106	294.4
[M+Na]+	723.517048	275.7
[M-H]-	699.520554	254.2
[M+NH4]+	718.561653	270.4
[M+K]+	739.490988	286.8
[M+H-H2O]+	683.525090	284.7
[M+HCOO]-	745.526031	278.4
[M+CH3COO]-	759.541681	280.5
[M+Na-2H]-	721.502496	279.3
[M]+	700.52728142	265.9
[M]-	700.52837858	265.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.535106

294.4

[M+Na]+

723.517048

275.7

[M-H]-

699.520554

254.2

[M+NH4]+

718.561653

270.4

[M+K]+

739.490988

286.8

[M+H-H2O]+

683.525090

284.7

[M+HCOO]-

745.526031

278.4

[M+CH3COO]-

759.541681

280.5

[M+Na-2H]-

721.502496

279.3

[M]+

700.52728142

265.9

[M]-

700.52837858

265.9

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

Schembl29899699

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe