Dg(11d3/9d3/0:0) (C41H68O7)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C

InChI

InChI=1S/C41H68O7/c1-7-23-36-31(3)33(5)38(47-36)25-19-15-11-9-10-12-17-21-27-40(43)45-30-35(29-42)46-41(44)28-22-18-14-13-16-20-26-39-34(6)32(4)37(48-39)24-8-2/h35,42H,7-30H2,1-6H3/t35-/m0/s1

InChIKey

GOOKWHJKWWCMAZ-DHUJRADRSA-N

Compound name

[(2S)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 11-(3,4-dimethyl-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]+	673.503776	285.0
[M+Na]+	695.485718	284.1
[M-H]-	671.489224	252.4
[M+NH4]+	690.530323	267.3
[M+K]+	711.459658	280.6
[M+H-H2O]+	655.493760	276.4
[M+HCOO]-	717.494701	275.9
[M+CH3COO]-	731.510351	277.9
[M+Na-2H]-	693.471166	269.8
[M]+	672.49595142	304.2
[M]-	672.49704858	304.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.503776

285.0

[M+Na]+

695.485718

284.1

[M-H]-

671.489224

252.4

[M+NH4]+

690.530323

267.3

[M+K]+

711.459658

280.6

[M+H-H2O]+

655.493760

276.4

[M+HCOO]-

717.494701

275.9

[M+CH3COO]-

731.510351

277.9

[M+Na-2H]-

693.471166

269.8

[M]+

672.49595142

304.2

[M]-

672.49704858

304.2

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

Dg(11d3/9d3/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe