PubChemLite - Alpha-amyrin (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C

InChI

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1

InChIKey

FSLPMRQHCOLESF-SFMCKYFRSA-N

Compound name

(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-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-ol

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]+	427.39345	207.6
[M+Na]+	449.37539	212.7
[M-H]-	425.37889	210.0
[M+NH4]+	444.41999	230.4
[M+K]+	465.34933	205.5
[M+H-H2O]+	409.38343	196.8
[M+HCOO]-	471.38437	207.0
[M+CH3COO]-	485.40002	213.0
[M+Na-2H]-	447.36084	205.8
[M]+	426.38562	198.8
[M]-	426.38672	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

207.6

[M+Na]+

449.37539

212.7

[M-H]-

425.37889

210.0

[M+NH4]+

444.41999

230.4

[M+K]+

465.34933

205.5

[M+H-H2O]+

409.38343

196.8

[M+HCOO]-

471.38437

207.0

[M+CH3COO]-

485.40002

213.0

[M+Na-2H]-

447.36084

205.8

[M]+

426.38562

198.8

[M]-

426.38672

198.8

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

Alpha-amyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe