PubChemLite - Alpha-amyrin cerotate (C56H100O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(3)44(2)36-39-53(51,6)42-43-55(46,56)8/h34,44-45,47-49,51H,10-33,35-43H2,1-9H3

InChIKey

FCEBVFZAUVYHIN-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) hexacosanoate

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]+	805.77962	312.8
[M+Na]+	827.76156	316.1
[M+NH4]+	822.80616	324.1
[M+K]+	843.73550	294.0
[M-H]-	803.76506	314.9
[M+Na-2H]-	825.74701	310.7
[M]+	804.77179	314.5
[M]-	804.77289	314.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.77962

312.8

[M+Na]+

827.76156

316.1

[M+NH4]+

822.80616

324.1

[M+K]+

843.73550

294.0

[M-H]-

803.76506

314.9

[M+Na-2H]-

825.74701

310.7

[M]+

804.77179

314.5

[M]-

804.77289

314.5

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

Alpha-amyrin cerotate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe