Dg(11m3/11d5/0:0) (C44H74O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H74O7/c1-6-8-21-28-41-36(4)37(5)42(51-41)29-23-18-14-10-12-16-20-25-31-44(47)50-39(33-45)34-48-43(46)30-24-19-15-11-9-13-17-22-27-40-35(3)32-38(49-40)26-7-2/h32,39,45H,6-31,33-34H2,1-5H3/t39-/m0/s1

InChIKey

RXNZIRSCRKGMSL-KDXMTYKHSA-N

Compound name

[(2S)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-hydroxypropyl] 11-(3-methyl-5-propylfuran-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]+	715.550736	267.0
[M+Na]+	737.532678	280.2
[M-H]-	713.536184	259.2
[M+NH4]+	732.577283	275.4
[M+K]+	753.506618	277.6
[M+H-H2O]+	697.540720	288.8
[M+HCOO]-	759.541661	283.0
[M+CH3COO]-	773.557311	284.5
[M+Na-2H]-	735.518126	282.2
[M]+	714.54291142	270.7
[M]-	714.54400858	270.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.550736

267.0

[M+Na]+

737.532678

280.2

[M-H]-

713.536184

259.2

[M+NH4]+

732.577283

275.4

[M+K]+

753.506618

277.6

[M+H-H2O]+

697.540720

288.8

[M+HCOO]-

759.541661

283.0

[M+CH3COO]-

773.557311

284.5

[M+Na-2H]-

735.518126

282.2

[M]+

714.54291142

270.7

[M]-

714.54400858

270.7

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

Dg(11m3/11d5/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe