Dg(11m5/11d5/0:0) (C46H78O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H78O7/c1-6-8-22-28-40-34-37(3)42(51-40)29-24-18-14-10-12-16-20-26-32-45(48)50-36-41(35-47)52-46(49)33-27-21-17-13-11-15-19-25-31-44-39(5)38(4)43(53-44)30-23-9-7-2/h34,41,47H,6-33,35-36H2,1-5H3/t41-/m0/s1

InChIKey

PJGHIRFMEFJAGE-RWYGWLOXSA-N

Compound name

[(2S)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-hydroxypropyl] 11-(3-methyl-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]+	743.582046	273.5
[M+Na]+	765.563988	286.4
[M-H]-	741.567494	264.9
[M+NH4]+	760.608593	281.9
[M+K]+	781.537928	284.6
[M+H-H2O]+	725.572030	280.7
[M+HCOO]-	787.572971	288.7
[M+CH3COO]-	801.588621	289.8
[M+Na-2H]-	763.549436	256.9
[M]+	742.57422142	277.3
[M]-	742.57531858	277.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.582046

273.5

[M+Na]+

765.563988

286.4

[M-H]-

741.567494

264.9

[M+NH4]+

760.608593

281.9

[M+K]+

781.537928

284.6

[M+H-H2O]+

725.572030

280.7

[M+HCOO]-

787.572971

288.7

[M+CH3COO]-

801.588621

289.8

[M+Na-2H]-

763.549436

256.9

[M]+

742.57422142

277.3

[M]-

742.57531858

277.3

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

Dg(11m5/11d5/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe