PubChemLite - Alpha-seco-amyrin (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CCC(=C([C@@H]2[C@H]1C)CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C

InChI

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

InChIKey

BMTRRCREWLAQBX-CHJNBIAGSA-N

Compound name

(2S,4aR,5S,8aR)-5-[2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-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	209.3
[M+Na]+	449.37539	213.5
[M-H]-	425.37889	214.0
[M+NH4]+	444.41999	227.3
[M+K]+	465.34933	207.1
[M+H-H2O]+	409.38343	200.9
[M+HCOO]-	471.38437	214.1
[M+CH3COO]-	485.40002	235.8
[M+Na-2H]-	447.36084	204.3
[M]+	426.38562	203.2
[M]-	426.38672	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

209.3

[M+Na]+

449.37539

213.5

[M-H]-

425.37889

214.0

[M+NH4]+

444.41999

227.3

[M+K]+

465.34933

207.1

[M+H-H2O]+

409.38343

200.9

[M+HCOO]-

471.38437

214.1

[M+CH3COO]-

485.40002

235.8

[M+Na-2H]-

447.36084

204.3

[M]+

426.38562

203.2

[M]-

426.38672

203.2

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

Alpha-seco-amyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe