Dg(13m5/9m5/0:0) (C45H76O7)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC2=C(C=C(O2)CCCCC)C)C

InChI

InChI=1S/C45H76O7/c1-5-7-21-27-39-33-37(3)42(50-39)29-23-17-13-11-9-10-12-14-19-25-31-44(47)49-36-41(35-46)52-45(48)32-26-20-16-15-18-24-30-43-38(4)34-40(51-43)28-22-8-6-2/h33-34,41,46H,5-32,35-36H2,1-4H3/t41-/m0/s1

InChIKey

VZPDONNRKBXVSB-RWYGWLOXSA-N

Compound name

[(2S)-3-hydroxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 13-(3-methyl-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]+	729.566376	268.7
[M+Na]+	751.548318	281.9
[M-H]-	727.551824	260.0
[M+NH4]+	746.592923	276.9
[M+K]+	767.522258	279.2
[M+H-H2O]+	711.556360	292.7
[M+HCOO]-	773.557301	284.2
[M+CH3COO]-	787.572951	285.8
[M+Na-2H]-	749.533766	252.7
[M]+	728.55855142	272.5
[M]-	728.55964858	272.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.566376

268.7

[M+Na]+

751.548318

281.9

[M-H]-

727.551824

260.0

[M+NH4]+

746.592923

276.9

[M+K]+

767.522258

279.2

[M+H-H2O]+

711.556360

292.7

[M+HCOO]-

773.557301

284.2

[M+CH3COO]-

787.572951

285.8

[M+Na-2H]-

749.533766

252.7

[M]+

728.55855142

272.5

[M]-

728.55964858

272.5

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

Dg(13m5/9m5/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe