PubChemLite - Tak-285 (C26H25ClF3N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(CC(=O)NCCN1C=CC2=C1C(=NC=N2)NC3=CC(=C(C=C3)OC4=CC=CC(=C4)C(F)(F)F)Cl)O

InChI

InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)

InChIKey

ZYQXEVJIFYIBHZ-UHFFFAOYSA-N

Compound name

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide

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]+	548.16708	220.6
[M+Na]+	570.14902	229.7
[M+NH4]+	565.19362	222.3
[M+K]+	586.12296	226.2
[M-H]-	546.15252	219.5
[M+Na-2H]-	568.13447	225.2
[M]+	547.15925	221.4
[M]-	547.16035	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.16708

220.6

[M+Na]+

570.14902

229.7

[M+NH4]+

565.19362

222.3

[M+K]+

586.12296

226.2

[M-H]-

546.15252

219.5

[M+Na-2H]-

568.13447

225.2

[M]+

547.15925

221.4

[M]-

547.16035

221.4

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

Tak-285

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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