PubChemLite - 1379666-94-0 (C18H17F6N5O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2

InChI

InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)/t11-/m1/s1

InChIKey

YGFMQPHTQKCJPI-LLVKDONJSA-N

Compound name

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

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]+	450.13591	201.2
[M+Na]+	472.11785	209.2
[M-H]-	448.12135	196.4
[M+NH4]+	467.16245	207.3
[M+K]+	488.09179	202.8
[M+H-H2O]+	432.12589	186.6
[M+HCOO]-	494.12683	207.3
[M+CH3COO]-	508.14248	233.5
[M+Na-2H]-	470.10330	196.9
[M]+	449.12808	194.1
[M]-	449.12918	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.13591

201.2

[M+Na]+

472.11785

209.2

[M-H]-

448.12135

196.4

[M+NH4]+

467.16245

207.3

[M+K]+

488.09179

202.8

[M+H-H2O]+

432.12589

186.6

[M+HCOO]-

494.12683

207.3

[M+CH3COO]-

508.14248

233.5

[M+Na-2H]-

470.10330

196.9

[M]+

449.12808

194.1

[M]-

449.12918

194.1

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

1379666-94-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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