PubChemLite - 133738-23-5 (C48H96O22)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCC(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/C48H96O22/c1-32(2)10-8-6-4-3-5-7-9-11-33(12-34(59)21-49)45(13-35(60)22-50,14-36(61)23-51)47(17-39(64)26-54,18-40(65)27-55)48(19-41(66)28-56,20-42(67)29-57)46(15-37(62)24-52,16-38(63)25-53)44(69)70-31-43(68)30-58/h32-43,49-68H,3-31H2,1-2H3

InChIKey

OPKQRMPUGFJLOM-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate

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]+	1025.6466	258.1
[M+Na]+	1047.6285	254.0
[M-H]-	1023.6320	261.7
[M+NH4]+	1042.6731	257.7
[M+K]+	1063.6025	248.6
[M+H-H2O]+	1007.6366	238.5
[M+HCOO]-	1069.6375	258.9
[M+CH3COO]-	1083.6532	262.1
[M+Na-2H]-	1045.6140	288.1
[M]+	1024.6388	261.4
[M]-	1024.6398	261.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1025.6466

258.1

[M+Na]+

1047.6285

254.0

[M-H]-

1023.6320

261.7

[M+NH4]+

1042.6731

257.7

[M+K]+

1063.6025

248.6

[M+H-H2O]+

1007.6366

238.5

[M+HCOO]-

1069.6375

258.9

[M+CH3COO]-

1083.6532

262.1

[M+Na-2H]-

1045.6140

288.1

[M]+

1024.6388

261.4

[M]-

1024.6398

261.4

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

133738-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe