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

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C49H96O5/c1-45(2)39-35-31-27-23-19-15-11-7-5-6-8-13-17-21-25-29-33-37-41-48(51)53-44-47(43-50)54-49(52)42-38-34-30-26-22-18-14-10-9-12-16-20-24-28-32-36-40-46(3)4/h45-47,50H,5-44H2,1-4H3/t47-/m0/s1

InChIKey

XWYIBQMNDQITAD-MFERNQICSA-N

Compound name

[(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] 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	297.8
[M+Na]+	787.71499	301.2
[M-H]-	763.71849	281.8
[M+NH4]+	782.75959	302.8
[M+K]+	803.68893	309.1
[M+H-H2O]+	747.72303	297.8
[M+HCOO]-	809.72397	289.9
[M+CH3COO]-	823.73962	297.0
[M+Na-2H]-	785.70044	277.4
[M]+	764.72522	297.9
[M]-	764.72632	297.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.73305

297.8

[M+Na]+

787.71499

301.2

[M-H]-

763.71849

281.8

[M+NH4]+

782.75959

302.8

[M+K]+

803.68893

309.1

[M+H-H2O]+

747.72303

297.8

[M+HCOO]-

809.72397

289.9

[M+CH3COO]-

823.73962

297.0

[M+Na-2H]-

785.70044

277.4

[M]+

764.72522

297.9

[M]-

764.72632

297.9

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/i-22:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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