95461-65-7 (C36H72O14)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(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/C36H72O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(15-28(43)20-37)35(16-29(44)21-38,17-30(45)22-39)36(18-31(46)23-40,19-32(47)24-41)34(49)50-26-33(48)25-42/h27-33,37-48H,2-26H2,1H3

InChIKey

KDDUIJTXNGADSK-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)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]+	729.499476	259.9
[M+Na]+	751.481418	249.2
[M-H]-	727.484924	256.1
[M+NH4]+	746.526023	253.0
[M+K]+	767.455358	257.1
[M+H-H2O]+	711.489460	246.8
[M+HCOO]-	773.490401	231.4
[M+CH3COO]-	787.506051	263.3
[M+Na-2H]-	749.466866	236.1
[M]+	728.49165142	255.1
[M]-	728.49274858	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.499476

259.9

[M+Na]+

751.481418

249.2

[M-H]-

727.484924

256.1

[M+NH4]+

746.526023

253.0

[M+K]+

767.455358

257.1

[M+H-H2O]+

711.489460

246.8

[M+HCOO]-

773.490401

231.4

[M+CH3COO]-

787.506051

263.3

[M+Na-2H]-

749.466866

236.1

[M]+

728.49165142

255.1

[M]-

728.49274858

255.1

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

95461-65-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe