12764-60-2 (C66H130O22)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C66H130O22/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-62(83)85-51-61(88-63(84)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)60(35-52(75)41-67)64(36-53(76)42-68,37-54(77)43-69)66(40-57(80)46-72,87-50-59(82)48-74)65(38-55(78)44-70,39-56(79)45-71)86-49-58(81)47-73/h52-61,67-82H,3-51H2,1-2H3

InChIKey

IZQCRASWMKZRIV-UHFFFAOYSA-N

Compound name

[5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-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]+	1275.912676	312.2
[M+Na]+	1297.894618	308.3
[M-H]-	1273.898124	315.0
[M+NH4]+	1292.939223	311.1
[M+K]+	1313.868558	299.1
[M+H-H2O]+	1257.902660	291.7
[M+HCOO]-	1319.903601	311.3
[M+CH3COO]-	1333.919251	336.1
[M+Na-2H]-	1295.880066	341.8
[M]+	1274.90485142	315.2
[M]-	1274.90594858	315.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1275.912676

312.2

[M+Na]+

1297.894618

308.3

[M-H]-

1273.898124

315.0

[M+NH4]+

1292.939223

311.1

[M+K]+

1313.868558

299.1

[M+H-H2O]+

1257.902660

291.7

[M+HCOO]-

1319.903601

311.3

[M+CH3COO]-

1333.919251

336.1

[M+Na-2H]-

1295.880066

341.8

[M]+

1274.90485142

315.2

[M]-

1274.90594858

315.2

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

12764-60-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe