PubChemLite - 150359-09-4 (C27H33F3N4)

Structural Information

Molecular Formula

SMILES

C1CCN2CCC[C@H]([C@H]2C1)CNC3=C4CCCCC4=C(C=C3)N=NC5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C27H33F3N4/c28-27(29,30)20-8-5-9-21(17-20)32-33-25-14-13-24(22-10-1-2-11-23(22)25)31-18-19-7-6-16-34-15-4-3-12-26(19)34/h5,8-9,13-14,17,19,26,31H,1-4,6-7,10-12,15-16,18H2/t19-,26+/m0/s1

InChIKey

HCOWUAFXTHSHPE-AFMDSPMNSA-N

Compound name

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-5,6,7,8-tetrahydronaphthalen-1-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]+	471.27300	211.4
[M+Na]+	493.25494	212.0
[M-H]-	469.25844	216.2
[M+NH4]+	488.29954	219.0
[M+K]+	509.22888	204.4
[M+H-H2O]+	453.26298	195.6
[M+HCOO]-	515.26392	221.5
[M+CH3COO]-	529.27957	215.6
[M+Na-2H]-	491.24039	212.5
[M]+	470.26517	198.7
[M]-	470.26627	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.27300

211.4

[M+Na]+

493.25494

212.0

[M-H]-

469.25844

216.2

[M+NH4]+

488.29954

219.0

[M+K]+

509.22888

204.4

[M+H-H2O]+

453.26298

195.6

[M+HCOO]-

515.26392

221.5

[M+CH3COO]-

529.27957

215.6

[M+Na-2H]-

491.24039

212.5

[M]+

470.26517

198.7

[M]-

470.26627

198.7

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

150359-09-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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