Dg(13d5/11d5/0:0) (C49H84O7)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C

InChI

InChI=1S/C49H84O7/c1-7-9-25-31-44-39(3)41(5)46(55-44)33-27-21-17-13-11-12-14-19-23-29-35-48(51)53-38-43(37-50)54-49(52)36-30-24-20-16-15-18-22-28-34-47-42(6)40(4)45(56-47)32-26-10-8-2/h43,50H,7-38H2,1-6H3/t43-/m0/s1

InChIKey

CSXPDNQVFFXMNG-QLKFWGTOSA-N

Compound name

[(2S)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-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]+	785.628976	284.7
[M+Na]+	807.610918	296.9
[M-H]-	783.614424	275.5
[M+NH4]+	802.655523	293.2
[M+K]+	823.584858	296.7
[M+H-H2O]+	767.618960	291.3
[M+HCOO]-	829.619901	298.8
[M+CH3COO]-	843.635551	298.9
[M+Na-2H]-	805.596366	266.7
[M]+	784.62115142	288.5
[M]-	784.62224858	288.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.628976

284.7

[M+Na]+

807.610918

296.9

[M-H]-

783.614424

275.5

[M+NH4]+

802.655523

293.2

[M+K]+

823.584858

296.7

[M+H-H2O]+

767.618960

291.3

[M+HCOO]-

829.619901

298.8

[M+CH3COO]-

843.635551

298.9

[M+Na-2H]-

805.596366

266.7

[M]+

784.62115142

288.5

[M]-

784.62224858

288.5

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

Dg(13d5/11d5/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe