PubChemLite - Cyclobuxine d (C25H42N2O)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC

InChI

InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1

InChIKey

BSNZFQANPMIOIU-WZBMPAQFSA-N

Compound name

(1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-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]+	387.33698	189.5
[M+Na]+	409.31892	194.4
[M-H]-	385.32242	194.0
[M+NH4]+	404.36352	207.5
[M+K]+	425.29286	189.6
[M+H-H2O]+	369.32696	185.2
[M+HCOO]-	431.32790	195.0
[M+CH3COO]-	445.34355	196.4
[M+Na-2H]-	407.30437	189.5
[M]+	386.32915	185.5
[M]-	386.33025	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.33698

189.5

[M+Na]+

409.31892

194.4

[M-H]-

385.32242

194.0

[M+NH4]+

404.36352

207.5

[M+K]+

425.29286

189.6

[M+H-H2O]+

369.32696

185.2

[M+HCOO]-

431.32790

195.0

[M+CH3COO]-

445.34355

196.4

[M+Na-2H]-

407.30437

189.5

[M]+

386.32915

185.5

[M]-

386.33025

185.5

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

Cyclobuxine d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe