PubChemLite - Brn 0721632 (C27H43N3O2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1CC2C3C4(CC(C1C4O)N2CC(CN(CC)CC)O)C5=CC=CC=C5N3C

InChI

InChI=1S/C27H43N3O2/c1-6-17(4)19-13-22-25-27(20-11-9-10-12-21(20)28(25)5)14-23(24(19)26(27)32)30(22)16-18(31)15-29(7-2)8-3/h9-12,17-19,22-26,31-32H,6-8,13-16H2,1-5H3

InChIKey

NLERWUCYFTTXAR-UHFFFAOYSA-N

Compound name

14-butan-2-yl-16-[3-(diethylamino)-2-hydroxypropyl]-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-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]+	442.34282	215.3
[M+Na]+	464.32476	216.9
[M-H]-	440.32826	213.3
[M+NH4]+	459.36936	231.4
[M+K]+	480.29870	211.7
[M+H-H2O]+	424.33280	208.0
[M+HCOO]-	486.33374	218.7
[M+CH3COO]-	500.34939	241.9
[M+Na-2H]-	462.31021	209.5
[M]+	441.33499	216.4
[M]-	441.33609	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.34282

215.3

[M+Na]+

464.32476

216.9

[M-H]-

440.32826

213.3

[M+NH4]+

459.36936

231.4

[M+K]+

480.29870

211.7

[M+H-H2O]+

424.33280

208.0

[M+HCOO]-

486.33374

218.7

[M+CH3COO]-

500.34939

241.9

[M+Na-2H]-

462.31021

209.5

[M]+

441.33499

216.4

[M]-

441.33609

216.4

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

Brn 0721632

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe