PubChemLite - 139-43-5 (C63H116O12)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)C)OC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)C)OC(=O)C

InChI

InChI=1S/C63H116O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h57-60H,7-53H2,1-6H3

InChIKey

FNOXLRARSOMOQK-UHFFFAOYSA-N

Compound name

2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate

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]+	1065.8540	357.0
[M+Na]+	1087.8359	360.6
[M-H]-	1063.8394	351.5
[M+NH4]+	1082.8805	378.8
[M+K]+	1103.8099	373.8
[M+H-H2O]+	1047.8440	361.1
[M+HCOO]-	1109.8449	336.5
[M+CH3COO]-	1123.8606	338.5
[M+Na-2H]-	1085.8214	334.9
[M]+	1064.8462	367.1
[M]-	1064.8472	367.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1065.8540

357.0

[M+Na]+

1087.8359

360.6

[M-H]-

1063.8394

351.5

[M+NH4]+

1082.8805

378.8

[M+K]+

1103.8099

373.8

[M+H-H2O]+

1047.8440

361.1

[M+HCOO]-

1109.8449

336.5

[M+CH3COO]-

1123.8606

338.5

[M+Na-2H]-

1085.8214

334.9

[M]+

1064.8462

367.1

[M]-

1064.8472

367.1

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

139-43-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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