PubChemLite - Erythrodiol 3-palmitate (C46H80O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C

InChI

InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3

InChIKey

ZOXWEJMCUKRYDD-UHFFFAOYSA-N

Compound name

[8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate

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]+	681.61798	269.8
[M+Na]+	703.59992	267.8
[M-H]-	679.60342	267.6
[M+NH4]+	698.64452	283.1
[M+K]+	719.57386	260.2
[M+H-H2O]+	663.60796	257.0
[M+HCOO]-	725.60890	262.9
[M+CH3COO]-	739.62455	279.0
[M+Na-2H]-	701.58537	262.4
[M]+	680.61015	267.3
[M]-	680.61125	267.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.61798

269.8

[M+Na]+

703.59992

267.8

[M-H]-

679.60342

267.6

[M+NH4]+

698.64452

283.1

[M+K]+

719.57386

260.2

[M+H-H2O]+

663.60796

257.0

[M+HCOO]-

725.60890

262.9

[M+CH3COO]-

739.62455

279.0

[M+Na-2H]-

701.58537

262.4

[M]+

680.61015

267.3

[M]-

680.61125

267.3

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

Erythrodiol 3-palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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