PubChemLite - Ec-amyrin palmitate (C46H80O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(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)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3

InChIKey

VFSRKCNYYCXRGI-UHFFFAOYSA-N

Compound name

(4,4,6a,6b,8a,11,11,14b-octamethyl-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]+	665.62312	266.0
[M+Na]+	687.60506	264.4
[M-H]-	663.60856	265.2
[M+NH4]+	682.64966	280.6
[M+K]+	703.57900	256.5
[M+H-H2O]+	647.61310	252.3
[M+HCOO]-	709.61404	260.4
[M+CH3COO]-	723.62969	279.1
[M+Na-2H]-	685.59051	258.1
[M]+	664.61529	263.4
[M]-	664.61639	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.62312

266.0

[M+Na]+

687.60506

264.4

[M-H]-

663.60856

265.2

[M+NH4]+

682.64966

280.6

[M+K]+

703.57900

256.5

[M+H-H2O]+

647.61310

252.3

[M+HCOO]-

709.61404

260.4

[M+CH3COO]-

723.62969

279.1

[M+Na-2H]-

685.59051

258.1

[M]+

664.61529

263.4

[M]-

664.61639

263.4

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

Ec-amyrin palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe