Dg(13d5/13m5/0:0) (C50H86O7)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C

InChI

InChI=1S/C50H86O7/c1-6-8-26-32-44-38-41(3)46(55-44)33-28-22-18-14-10-13-17-21-25-31-37-50(53)56-45(39-51)40-54-49(52)36-30-24-20-16-12-11-15-19-23-29-35-48-43(5)42(4)47(57-48)34-27-9-7-2/h38,45,51H,6-37,39-40H2,1-5H3/t45-/m0/s1

InChIKey

KPSMVPGFWDUXMC-GWHBCOKCSA-N

Compound name

[(2S)-1-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-hydroxypropan-2-yl] 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]+	799.644576	286.3
[M+Na]+	821.626518	298.4
[M-H]-	797.630024	276.2
[M+NH4]+	816.671123	294.6
[M+K]+	837.600458	298.2
[M+H-H2O]+	781.634560	293.0
[M+HCOO]-	843.635501	299.9
[M+CH3COO]-	857.651151	300.1
[M+Na-2H]-	819.611966	268.1
[M]+	798.63675142	290.2
[M]-	798.63784858	290.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.644576

286.3

[M+Na]+

821.626518

298.4

[M-H]-

797.630024

276.2

[M+NH4]+

816.671123

294.6

[M+K]+

837.600458

298.2

[M+H-H2O]+

781.634560

293.0

[M+HCOO]-

843.635501

299.9

[M+CH3COO]-

857.651151

300.1

[M+Na-2H]-

819.611966

268.1

[M]+

798.63675142

290.2

[M]-

798.63784858

290.2

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

Dg(13d5/13m5/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe