PubChemLite - Dg(22:1(13z)/16:0/0:0) (C41H78O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h17-18,39,42H,3-16,19-38H2,1-2H3/b18-17-/t39-/m0/s1

InChIKey

RXOTVNUQJAJLLR-VAINBGCVSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (Z)-docos-13-enoate

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]+	651.59218	273.8
[M+Na]+	673.57412	274.2
[M+NH4]+	668.61872	274.4
[M+K]+	689.54806	274.9
[M-H]-	649.57762	258.1
[M+Na-2H]-	671.55957	271.3
[M]+	650.58435	269.8
[M]-	650.58545	269.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.59218

273.8

[M+Na]+

673.57412

274.2

[M+NH4]+

668.61872

274.4

[M+K]+

689.54806

274.9

[M-H]-

649.57762

258.1

[M+Na-2H]-

671.55957

271.3

[M]+

650.58435

269.8

[M]-

650.58545

269.8

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

Dg(22:1(13z)/16:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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