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	304.3
[M+Na]+	827.76156	297.5
[M-H]-	803.76506	300.5
[M+NH4]+	822.80616	311.1
[M+K]+	843.73550	287.9
[M+H-H2O]+	787.76960	289.6
[M+HCOO]-	849.77054	294.8
[M+CH3COO]-	863.78619	306.6
[M+Na-2H]-	825.74701	290.2
[M]+	804.77179	303.8
[M]-	804.77289	303.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.77962

304.3

[M+Na]+

827.76156

297.5

[M-H]-

803.76506

300.5

[M+NH4]+

822.80616

311.1

[M+K]+

843.73550

287.9

[M+H-H2O]+

787.76960

289.6

[M+HCOO]-

849.77054

294.8

[M+CH3COO]-

863.78619

306.6

[M+Na-2H]-

825.74701

290.2

[M]+

804.77179

303.8

[M]-

804.77289

303.8

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