PubChemLite - Friedelin (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C

InChI

InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

InChIKey

OFMXGFHWLZPCFL-SVRPQWSVSA-N

Compound name

(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

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	204.6
[M+Na]+	449.37539	209.7
[M-H]-	425.37889	207.9
[M+NH4]+	444.41999	229.3
[M+K]+	465.34933	203.0
[M+H-H2O]+	409.38343	192.8
[M+HCOO]-	471.38437	204.3
[M+CH3COO]-	485.40002	210.3
[M+Na-2H]-	447.36084	203.8
[M]+	426.38562	195.7
[M]-	426.38672	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

204.6

[M+Na]+

449.37539

209.7

[M-H]-

425.37889

207.9

[M+NH4]+

444.41999

229.3

[M+K]+

465.34933

203.0

[M+H-H2O]+

409.38343

192.8

[M+HCOO]-

471.38437

204.3

[M+CH3COO]-

485.40002

210.3

[M+Na-2H]-

447.36084

203.8

[M]+

426.38562

195.7

[M]-

426.38672

195.7

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

Friedelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe