PubChemLite - Plurol oleique (C48H94O22)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(CO)O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C48H94O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-48(60)70-37-47(59)36-69-35-46(58)34-68-33-45(57)32-67-31-44(56)30-66-29-43(55)28-65-27-42(54)26-64-25-41(53)24-63-23-40(52)22-62-21-39(51)20-61-19-38(50)18-49/h9-10,38-47,49-59H,2-8,11-37H2,1H3/b10-9-

InChIKey

NPTLAYTZMHJJDP-KTKRTIGZSA-N

Compound name

[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate

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]+	1023.6309	316.8
[M+Na]+	1045.6129	310.6
[M+NH4]+	1040.6575	324.1
[M+K]+	1061.5868	321.0
[M-H]-	1021.6164	317.5
[M+Na-2H]-	1043.5983	314.6
[M]+	1022.6231	317.2
[M]-	1022.6242	317.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1023.6309

316.8

[M+Na]+

1045.6129

310.6

[M+NH4]+

1040.6575

324.1

[M+K]+

1061.5868

321.0

[M-H]-

1021.6164

317.5

[M+Na-2H]-

1043.5983

314.6

[M]+

1022.6231

317.2

[M]-

1022.6242

317.2

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

Plurol oleique

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe