PubChemLite - Alpha-amyrin tetratriacontanoate (C64H116O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C

InChI

InChI=1S/C64H116O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-58(65)66-57-46-48-62(7)55(60(57,4)5)45-49-64(9)56(62)43-42-54-59-53(3)52(2)44-47-61(59,6)50-51-63(54,64)8/h42,52-53,55-57,59H,10-41,43-51H2,1-9H3

InChIKey

JQGZKTFAYYVRDZ-UHFFFAOYSA-N

Compound name

(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) tetratriacontanoate

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]+	917.90478	330.2
[M+Na]+	939.88672	319.7
[M-H]-	915.89022	324.1
[M+NH4]+	934.93132	332.0
[M+K]+	955.86066	309.1
[M+H-H2O]+	899.89476	314.4
[M+HCOO]-	961.89570	317.8
[M+CH3COO]-	975.91135	326.0
[M+Na-2H]-	937.87217	312.7
[M]+	916.89695	331.6
[M]-	916.89805	331.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

917.90478

330.2

[M+Na]+

939.88672

319.7

[M-H]-

915.89022

324.1

[M+NH4]+

934.93132

332.0

[M+K]+

955.86066

309.1

[M+H-H2O]+

899.89476

314.4

[M+HCOO]-

961.89570

317.8

[M+CH3COO]-

975.91135

326.0

[M+Na-2H]-

937.87217

312.7

[M]+

916.89695

331.6

[M]-

916.89805

331.6

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

Alpha-amyrin tetratriacontanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe