Dg(11d5/11d3/0:0) (C45H76O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H76O7/c1-7-9-22-28-41-37(5)38(6)43(52-41)30-24-19-14-10-12-16-20-25-31-44(47)49-34-39(33-46)50-45(48)32-26-21-17-13-11-15-18-23-29-42-36(4)35(3)40(51-42)27-8-2/h39,46H,7-34H2,1-6H3/t39-/m0/s1

InChIKey

CYSXHUVFZHVQRL-KDXMTYKHSA-N

Compound name

[(2S)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-hydroxypropyl] 11-(3,4-dimethyl-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]+	729.566376	271.8
[M+Na]+	751.548318	284.7
[M-H]-	727.551824	264.1
[M+NH4]+	746.592923	280.4
[M+K]+	767.522258	282.9
[M+H-H2O]+	711.556360	292.7
[M+HCOO]-	773.557301	287.5
[M+CH3COO]-	787.572951	288.5
[M+Na-2H]-	749.533766	255.5
[M]+	728.55855142	275.5
[M]-	728.55964858	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.566376

271.8

[M+Na]+

751.548318

284.7

[M-H]-

727.551824

264.1

[M+NH4]+

746.592923

280.4

[M+K]+

767.522258

282.9

[M+H-H2O]+

711.556360

292.7

[M+HCOO]-

773.557301

287.5

[M+CH3COO]-

787.572951

288.5

[M+Na-2H]-

749.533766

255.5

[M]+

728.55855142

275.5

[M]-

728.55964858

275.5

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

Dg(11d5/11d3/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe