PubChemLite - Dg(i-18:0/i-20:0/0:0) (C41H80O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C41H80O5/c1-37(2)31-27-23-19-15-11-7-5-6-8-14-18-22-26-30-34-41(44)46-39(35-42)36-45-40(43)33-29-25-21-17-13-10-9-12-16-20-24-28-32-38(3)4/h37-39,42H,5-36H2,1-4H3/t39-/m0/s1

InChIKey

BJCSRGZFYWEWOQ-KDXMTYKHSA-N

Compound name

[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 18-methylnonadecanoate

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]+	653.60788	272.1
[M+Na]+	675.58982	276.8
[M-H]-	651.59332	259.1
[M+NH4]+	670.63442	277.2
[M+K]+	691.56376	281.5
[M+H-H2O]+	635.59786	272.8
[M+HCOO]-	697.59880	267.2
[M+CH3COO]-	711.61445	276.0
[M+Na-2H]-	673.57527	254.9
[M]+	652.60005	271.9
[M]-	652.60115	271.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.60788

272.1

[M+Na]+

675.58982

276.8

[M-H]-

651.59332

259.1

[M+NH4]+

670.63442

277.2

[M+K]+

691.56376

281.5

[M+H-H2O]+

635.59786

272.8

[M+HCOO]-

697.59880

267.2

[M+CH3COO]-

711.61445

276.0

[M+Na-2H]-

673.57527

254.9

[M]+

652.60005

271.9

[M]-

652.60115

271.9

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

Dg(i-18:0/i-20:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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