PubChemLite - Arlacel (C24H44O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C1[C@@H]([C@H](CO1)O)O)O

InChI

InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24?/m0/s1

InChIKey

NWGKJDSIEKMTRX-BFWOXRRGSA-N

Compound name

[(2R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-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]+	429.32106	212.3
[M+Na]+	451.30300	215.1
[M+NH4]+	446.34760	213.9
[M+K]+	467.27694	212.6
[M-H]-	427.30650	209.4
[M+Na-2H]-	449.28845	207.0
[M]+	428.31323	211.1
[M]-	428.31433	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.32106

212.3

[M+Na]+

451.30300

215.1

[M+NH4]+

446.34760

213.9

[M+K]+

467.27694

212.6

[M-H]-

427.30650

209.4

[M+Na-2H]-

449.28845

207.0

[M]+

428.31323

211.1

[M]-

428.31433

211.1

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

Arlacel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe