PubChemLite - (2r)-4-[(8r)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8h)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine (C17H17F6N5O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C2=NC(=NN2CCN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N)C(F)(F)F

InChI

InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1

InChIKey

FDEXEPZGMKFCTG-PSASIEDQSA-N

Compound name

(3R)-3-amino-1-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

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]+	422.14101	197.3
[M+Na]+	444.12295	206.9
[M-H]-	420.12645	192.4
[M+NH4]+	439.16755	204.8
[M+K]+	460.09689	199.7
[M+H-H2O]+	404.13099	182.9
[M+HCOO]-	466.13193	203.6
[M+CH3COO]-	480.14758	229.8
[M+Na-2H]-	442.10840	192.4
[M]+	421.13318	189.2
[M]-	421.13428	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.14101

197.3

[M+Na]+

444.12295

206.9

[M-H]-

420.12645

192.4

[M+NH4]+

439.16755

204.8

[M+K]+

460.09689

199.7

[M+H-H2O]+

404.13099

182.9

[M+HCOO]-

466.13193

203.6

[M+CH3COO]-

480.14758

229.8

[M+Na-2H]-

442.10840

192.4

[M]+

421.13318

189.2

[M]-

421.13428

189.2

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

(2r)-4-[(8r)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8h)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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