34406-66-1 (C42H84O22)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CC(CO)O)C(CC(CO)O)(CC(CO)O)C(CC(CO)O)(CC(CO)O)C(CC(CO)O)(CC(CO)O)C(CC(CO)O)(CC(CO)O)C(=O)OCC(CO)O

InChI

InChI=1S/C42H84O22/c1-2-3-4-5-6-27(7-28(53)16-43)39(8-29(54)17-44,9-30(55)18-45)41(12-33(58)21-48,13-34(59)22-49)42(14-35(60)23-50,15-36(61)24-51)40(10-31(56)19-46,11-32(57)20-47)38(63)64-26-37(62)25-52/h27-37,43-62H,2-26H2,1H3

InChIKey

SXCCYPSQCCKDHO-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)dodecanoate

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]+	941.552676	243.6
[M+Na]+	963.534618	239.7
[M-H]-	939.538124	246.4
[M+NH4]+	958.579223	243.1
[M+K]+	979.508558	235.2
[M+H-H2O]+	923.542660	224.7
[M+HCOO]-	985.543601	244.6
[M+CH3COO]-	999.559251	248.2
[M+Na-2H]-	961.520066	272.3
[M]+	940.54485142	245.7
[M]-	940.54594858	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

941.552676

243.6

[M+Na]+

963.534618

239.7

[M-H]-

939.538124

246.4

[M+NH4]+

958.579223

243.1

[M+K]+

979.508558

235.2

[M+H-H2O]+

923.542660

224.7

[M+HCOO]-

985.543601

244.6

[M+CH3COO]-

999.559251

248.2

[M+Na-2H]-

961.520066

272.3

[M]+

940.54485142

245.7

[M]-

940.54594858

245.7

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

34406-66-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe