PubChemLite - Chembl140490 (C27H37F3N6O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=C(N=C4C)N)C)C

InChI

InChI=1S/C27H37F3N6O/c1-17-16-35(14-15-36(17)20(4)21-6-8-22(9-7-21)27(28,29)30)26(5)10-12-34(13-11-26)24(37)23-18(2)32-25(31)33-19(23)3/h6-9,17,20H,10-16H2,1-5H3,(H2,31,32,33)/t17-,20-/m0/s1

InChIKey

MPGURQFCCSFBHA-PXNSSMCTSA-N

Compound name

(2-amino-4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

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]+	519.30538	233.5
[M+Na]+	541.28732	237.8
[M-H]-	517.29082	234.2
[M+NH4]+	536.33192	233.8
[M+K]+	557.26126	230.1
[M+H-H2O]+	501.29536	217.4
[M+HCOO]-	563.29630	234.4
[M+CH3COO]-	577.31195	250.3
[M+Na-2H]-	539.27277	226.6
[M]+	518.29755	223.2
[M]-	518.29865	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.30538

233.5

[M+Na]+

541.28732

237.8

[M-H]-

517.29082

234.2

[M+NH4]+

536.33192

233.8

[M+K]+

557.26126

230.1

[M+H-H2O]+

501.29536

217.4

[M+HCOO]-

563.29630

234.4

[M+CH3COO]-

577.31195

250.3

[M+Na-2H]-

539.27277

226.6

[M]+

518.29755

223.2

[M]-

518.29865

223.2

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

Chembl140490

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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