Dg(13d5/13d5/0:0) (C51H88O7)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C

InChI

InChI=1S/C51H88O7/c1-7-9-27-33-46-41(3)43(5)48(57-46)35-29-23-19-15-11-13-17-21-25-31-37-50(53)55-40-45(39-52)56-51(54)38-32-26-22-18-14-12-16-20-24-30-36-49-44(6)42(4)47(58-49)34-28-10-8-2/h45,52H,7-40H2,1-6H3/t45-/m0/s1

InChIKey

SVARFIUTWMRQHH-GWHBCOKCSA-N

Compound name

[(2S)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-hydroxypropyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

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]+	813.660276	290.9
[M+Na]+	835.642218	302.8
[M-H]-	811.645724	281.0
[M+NH4]+	830.686823	299.5
[M+K]+	851.616158	303.4
[M+H-H2O]+	795.650260	297.4
[M+HCOO]-	857.651201	304.3
[M+CH3COO]-	871.666851	304.0
[M+Na-2H]-	833.627666	272.3
[M]+	812.65245142	294.8
[M]-	812.65354858	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.660276

290.9

[M+Na]+

835.642218

302.8

[M-H]-

811.645724

281.0

[M+NH4]+

830.686823

299.5

[M+K]+

851.616158

303.4

[M+H-H2O]+

795.650260

297.4

[M+HCOO]-

857.651201

304.3

[M+CH3COO]-

871.666851

304.0

[M+Na-2H]-

833.627666

272.3

[M]+

812.65245142

294.8

[M]-

812.65354858

294.8

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

Dg(13d5/13d5/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe