PubChemLite - Taraxasterol palmitate (C46H80O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C)C

InChI

InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3

InChIKey

DXQGVZZURAURRK-UHFFFAOYSA-N

Compound name

(4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-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]+	665.62312	268.1
[M+Na]+	687.60506	265.2
[M-H]-	663.60856	266.7
[M+NH4]+	682.64966	280.8
[M+K]+	703.57900	256.6
[M+H-H2O]+	647.61310	255.2
[M+HCOO]-	709.61404	260.9
[M+CH3COO]-	723.62969	281.2
[M+Na-2H]-	685.59051	257.7
[M]+	664.61529	263.0
[M]-	664.61639	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.62312

268.1

[M+Na]+

687.60506

265.2

[M-H]-

663.60856

266.7

[M+NH4]+

682.64966

280.8

[M+K]+

703.57900

256.6

[M+H-H2O]+

647.61310

255.2

[M+HCOO]-

709.61404

260.9

[M+CH3COO]-

723.62969

281.2

[M+Na-2H]-

685.59051

257.7

[M]+

664.61529

263.0

[M]-

664.61639

263.0

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

Taraxasterol palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe