PubChemLite - Chembl107331 (C30H51NO)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CN)C)C)(C)C)O

InChI

InChI=1S/C30H51NO/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,32H,9-19,31H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1

InChIKey

CKMMSMKWJRIBOT-OSQDELBUSA-N

Compound name

(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(aminomethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,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]+	442.40434	209.7
[M+Na]+	464.38628	214.8
[M-H]-	440.38978	211.4
[M+NH4]+	459.43088	233.0
[M+K]+	480.36022	207.7
[M+H-H2O]+	424.39432	198.9
[M+HCOO]-	486.39526	209.6
[M+CH3COO]-	500.41091	214.6
[M+Na-2H]-	462.37173	209.6
[M]+	441.39651	200.3
[M]-	441.39761	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.40434

209.7

[M+Na]+

464.38628

214.8

[M-H]-

440.38978

211.4

[M+NH4]+

459.43088

233.0

[M+K]+

480.36022

207.7

[M+H-H2O]+

424.39432

198.9

[M+HCOO]-

486.39526

209.6

[M+CH3COO]-

500.41091

214.6

[M+Na-2H]-

462.37173

209.6

[M]+

441.39651

200.3

[M]-

441.39761

200.3

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

Chembl107331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe