PubChemLite - Cycloprotobuxine a (C28H50N2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C)N(C)C

InChI

InChI=1S/C28H50N2/c1-19(29(6)7)20-12-14-26(5)22-11-10-21-24(2,3)23(30(8)9)13-15-27(21)18-28(22,27)17-16-25(20,26)4/h19-23H,10-18H2,1-9H3/t19-,20+,21-,22-,23-,25+,26-,27+,28-/m0/s1

InChIKey

RJNWIZNQHVCLDL-AENRXNTRSA-N

Compound name

(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine

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]+	415.40468	198.1
[M+Na]+	437.38662	206.4
[M+NH4]+	432.43122	215.0
[M+K]+	453.36056	194.2
[M-H]-	413.39012	210.5
[M+Na-2H]-	435.37207	206.9
[M]+	414.39685	204.8
[M]-	414.39795	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.40468

198.1

[M+Na]+

437.38662

206.4

[M+NH4]+

432.43122

215.0

[M+K]+

453.36056

194.2

[M-H]-

413.39012

210.5

[M+Na-2H]-

435.37207

206.9

[M]+

414.39685

204.8

[M]-

414.39795

204.8

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

Cycloprotobuxine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe