PubChemLite - Beta-seco-amyrin (C30H50O)

Structural Information

Molecular Formula

SMILES

CC1=C([C@@H]2CC(CC[C@@]2(CC1)C)(C)C)CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C

InChI

InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1

InChIKey

BVMWOSNBDNNUBA-NBANTFJXSA-N

Compound name

(2S,4aR,5S,8aR)-5-[2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-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	207.3
[M+Na]+	449.37539	211.9
[M-H]-	425.37889	212.0
[M+NH4]+	444.41999	227.0
[M+K]+	465.34933	205.7
[M+H-H2O]+	409.38343	198.8
[M+HCOO]-	471.38437	212.2
[M+CH3COO]-	485.40002	234.2
[M+Na-2H]-	447.36084	204.2
[M]+	426.38562	201.4
[M]-	426.38672	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

207.3

[M+Na]+

449.37539

211.9

[M-H]-

425.37889

212.0

[M+NH4]+

444.41999

227.0

[M+K]+

465.34933

205.7

[M+H-H2O]+

409.38343

198.8

[M+HCOO]-

471.38437

212.2

[M+CH3COO]-

485.40002

234.2

[M+Na-2H]-

447.36084

204.2

[M]+

426.38562

201.4

[M]-

426.38672

201.4

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

Beta-seco-amyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe