PubChemLite - 139-44-6 (C57H110O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H110O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h51-54,58-60H,4-50H2,1-3H3

InChIKey

WCOXQTXVACYMLM-UHFFFAOYSA-N

Compound name

2,3-bis(12-hydroxyoctadecanoyloxy)propyl 12-hydroxyoctadecanoate

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]+	939.82228	327.8
[M+Na]+	961.80422	327.4
[M-H]-	937.80772	314.3
[M+NH4]+	956.84882	334.7
[M+K]+	977.77816	338.8
[M+H-H2O]+	921.81226	326.5
[M+HCOO]-	983.81320	309.4
[M+CH3COO]-	997.82885	317.8
[M+Na-2H]-	959.78967	303.4
[M]+	938.81445	329.1
[M]-	938.81555	329.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.82228

327.8

[M+Na]+

961.80422

327.4

[M-H]-

937.80772

314.3

[M+NH4]+

956.84882

334.7

[M+K]+

977.77816

338.8

[M+H-H2O]+

921.81226

326.5

[M+HCOO]-

983.81320

309.4

[M+CH3COO]-

997.82885

317.8

[M+Na-2H]-

959.78967

303.4

[M]+

938.81445

329.1

[M]-

938.81555

329.1

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

139-44-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe