PubChemLite - Dg(i-21:0/a-25:0/0:0) (C49H96O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H96O5/c1-5-46(4)40-36-32-28-24-20-16-12-8-6-7-9-13-18-22-26-30-34-38-42-49(52)54-47(43-50)44-53-48(51)41-37-33-29-25-21-17-14-10-11-15-19-23-27-31-35-39-45(2)3/h45-47,50H,5-44H2,1-4H3/t46?,47-/m0/s1

InChIKey

RQAPMNDPFVGXAQ-BRQCZXMFSA-N

Compound name

[(2S)-1-hydroxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate

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-21:0/a-25:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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