956136-97-3 (C26H26F3N3O2)

Structural Information

Molecular Formula

SMILES

COC(=O)CC1CCC(CC1)C2=CC=C(C=C2)C3=NC=C(C=C3)NC4=CN=C(C=C4)C(F)(F)F

InChI

InChI=1S/C26H26F3N3O2/c1-34-25(33)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)23-12-10-21(15-30-23)32-22-11-13-24(31-16-22)26(27,28)29/h6-13,15-18,32H,2-5,14H2,1H3

InChIKey

RCYGBTZMDNSHGT-UHFFFAOYSA-N

Compound name

methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate

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]+	470.204996	214.7
[M+Na]+	492.186938	218.5
[M-H]-	468.190444	219.4
[M+NH4]+	487.231543	218.4
[M+K]+	508.160878	211.1
[M+H-H2O]+	452.194980	198.9
[M+HCOO]-	514.195921	225.8
[M+CH3COO]-	528.211571	236.8
[M+Na-2H]-	490.172386	213.8
[M]+	469.19717142	207.6
[M]-	469.19826858	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.204996

214.7

[M+Na]+

492.186938

218.5

[M-H]-

468.190444

219.4

[M+NH4]+

487.231543

218.4

[M+K]+

508.160878

211.1

[M+H-H2O]+

452.194980

198.9

[M+HCOO]-

514.195921

225.8

[M+CH3COO]-

528.211571

236.8

[M+Na-2H]-

490.172386

213.8

[M]+

469.19717142

207.6

[M]-

469.19826858

207.6

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

956136-97-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe