PubChemLite - Tbi-166 (C32H30F3N5O3)

Structural Information

Molecular Formula

SMILES

COC1CCC(CC1)N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=C(C=C5)OC(F)(F)F)C=C2NC6=C(N=CC=C6)OC

InChI

InChI=1S/C32H30F3N5O3/c1-41-22-13-9-20(10-14-22)37-27-19-30-28(18-26(27)39-25-7-5-17-36-31(25)42-2)38-24-6-3-4-8-29(24)40(30)21-11-15-23(16-12-21)43-32(33,34)35/h3-8,11-12,15-20,22,39H,9-10,13-14H2,1-2H3

InChIKey

GUSGYHIQYWRCQO-UHFFFAOYSA-N

Compound name

3-(4-methoxycyclohexyl)imino-N-(2-methoxypyridin-3-yl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-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]+	590.23738	245.4
[M+Na]+	612.21932	250.5
[M-H]-	588.22282	251.5
[M+NH4]+	607.26392	244.7
[M+K]+	628.19326	242.2
[M+H-H2O]+	572.22736	226.1
[M+HCOO]-	634.22830	254.9
[M+CH3COO]-	648.24395	248.4
[M+Na-2H]-	610.20477	247.5
[M]+	589.22955	241.9
[M]-	589.23065	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.23738

245.4

[M+Na]+

612.21932

250.5

[M-H]-

588.22282

251.5

[M+NH4]+

607.26392

244.7

[M+K]+

628.19326

242.2

[M+H-H2O]+

572.22736

226.1

[M+HCOO]-

634.22830

254.9

[M+CH3COO]-

648.24395

248.4

[M+Na-2H]-

610.20477

247.5

[M]+

589.22955

241.9

[M]-

589.23065

241.9

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

Tbi-166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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