PubChemLite - Delta-amyrin (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C

InChI

InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1

InChIKey

JOCIRBSYAYKMEF-YDPPSCFKSA-N

Compound name

(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-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	206.3
[M+Na]+	449.37539	211.9
[M-H]-	425.37889	208.8
[M+NH4]+	444.41999	230.6
[M+K]+	465.34933	204.9
[M+H-H2O]+	409.38343	194.8
[M+HCOO]-	471.38437	205.8
[M+CH3COO]-	485.40002	211.9
[M+Na-2H]-	447.36084	206.1
[M]+	426.38562	198.0
[M]-	426.38672	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

206.3

[M+Na]+

449.37539

211.9

[M-H]-

425.37889

208.8

[M+NH4]+

444.41999

230.6

[M+K]+

465.34933

204.9

[M+H-H2O]+

409.38343

194.8

[M+HCOO]-

471.38437

205.8

[M+CH3COO]-

485.40002

211.9

[M+Na-2H]-

447.36084

206.1

[M]+

426.38562

198.0

[M]-

426.38672

198.0

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

Delta-amyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe