PubChemLite - Dg(i-24:0/22:0/0:0) (C49H96O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C49H96O5/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-40-43-49(52)54-47(44-50)45-53-48(51)42-39-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-38-41-46(2)3/h46-47,50H,4-45H2,1-3H3/t47-/m0/s1

InChIKey

ZHITVLOPTWKNNN-MFERNQICSA-N

Compound name

[(2S)-2-docosanoyloxy-3-hydroxypropyl] 22-methyltricosanoate

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]+	765.73305	298.7
[M+Na]+	787.71499	301.5
[M-H]-	763.71849	281.1
[M+NH4]+	782.75959	302.0
[M+K]+	803.68893	308.9
[M+H-H2O]+	747.72303	298.0
[M+HCOO]-	809.72397	293.1
[M+CH3COO]-	823.73962	296.4
[M+Na-2H]-	785.70044	277.6
[M]+	764.72522	298.5
[M]-	764.72632	298.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.73305

298.7

[M+Na]+

787.71499

301.5

[M-H]-

763.71849

281.1

[M+NH4]+

782.75959

302.0

[M+K]+

803.68893

308.9

[M+H-H2O]+

747.72303

298.0

[M+HCOO]-

809.72397

293.1

[M+CH3COO]-

823.73962

296.4

[M+Na-2H]-

785.70044

277.6

[M]+

764.72522

298.5

[M]-

764.72632

298.5

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

Dg(i-24:0/22:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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