12709-64-7 (C84H164O23)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(C(CC(CO)O)C(CC(CO)O)(CC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(CC(CO)O)(C(CC(CO)O)(CC(CO)O)OCC(CO)O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C84H164O23/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-79(100)103-68-78(107-81(102)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)77(52-69(93)58-85)82(53-70(94)59-86,57-76(65-92)106-80(101)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)84(56-73(97)62-89,105-67-75(99)64-91)83(54-71(95)60-87,55-72(96)61-88)104-66-74(98)63-90/h69-78,85-99H,4-68H2,1-3H3

InChIKey

JJGGZDOVCQFFTL-UHFFFAOYSA-N

Compound name

[5,6-bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-(3-hydroxy-2-octadecanoyloxypropyl)-2-octadecanoyloxynonyl] octadecanoate

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]+	1542.173676	352.6
[M+Na]+	1564.155618	348.3
[M-H]-	1540.159124	356.5
[M+NH4]+	1559.200223	351.3
[M+K]+	1580.129558	336.6
[M+H-H2O]+	1524.163660	331.1
[M+HCOO]-	1586.164601	350.5
[M+CH3COO]-	1600.180251	365.0
[M+Na-2H]-	1562.141066	383.9
[M]+	1541.16585142	355.1
[M]-	1541.16694858	355.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1542.173676

352.6

[M+Na]+

1564.155618

348.3

[M-H]-

1540.159124

356.5

[M+NH4]+

1559.200223

351.3

[M+K]+

1580.129558

336.6

[M+H-H2O]+

1524.163660

331.1

[M+HCOO]-

1586.164601

350.5

[M+CH3COO]-

1600.180251

365.0

[M+Na-2H]-

1562.141066

383.9

[M]+

1541.16585142

355.1

[M]-

1541.16694858

355.1

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

12709-64-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe