PubChemLite - 3-hexadecanoyloleanolic acid (C46H78O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,35-38H,9-22,24-33H2,1-8H3,(H,48,49)

InChIKey

WAESUNHGNAUFBW-UHFFFAOYSA-N

Compound name

10-hexadecanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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]+	695.59728	273.2
[M+Na]+	717.57922	276.4
[M+NH4]+	712.62382	285.6
[M+K]+	733.55316	257.1
[M-H]-	693.58272	273.9
[M+Na-2H]-	715.56467	273.9
[M]+	694.58945	274.5
[M]-	694.59055	274.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.59728

273.2

[M+Na]+

717.57922

276.4

[M+NH4]+

712.62382

285.6

[M+K]+

733.55316

257.1

[M-H]-

693.58272

273.9

[M+Na-2H]-

715.56467

273.9

[M]+

694.58945

274.5

[M]-

694.59055

274.5

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

3-hexadecanoyloleanolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe