PubChemLite - (4-{4-[5-(6-trifluoromethyl-pyridin-3-ylamino)-pyridin-2-yl]-phenyl}-cyclohexyl)-acetic acid methyl ester (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)pyridin-3-yl]amino]pyridin-2-yl]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]+	470.20500	212.8
[M+Na]+	492.18694	223.1
[M+NH4]+	487.23154	216.5
[M+K]+	508.16088	215.8
[M-H]-	468.19044	214.9
[M+Na-2H]-	490.17239	219.7
[M]+	469.19717	214.6
[M]-	469.19827	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.20500

212.8

[M+Na]+

492.18694

223.1

[M+NH4]+

487.23154

216.5

[M+K]+

508.16088

215.8

[M-H]-

468.19044

214.9

[M+Na-2H]-

490.17239

219.7

[M]+

469.19717

214.6

[M]-

469.19827

214.6

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

(4-{4-[5-(6-trifluoromethyl-pyridin-3-ylamino)-pyridin-2-yl]-phenyl}-cyclohexyl)-acetic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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