PubChemLite - Act-777991 (C20H20F6N8O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)CC(=O)N2CCN(C[C@H]2CCO)C3=C(N=C(S3)C(F)(F)F)C4=CN=C(N=C4)C(F)(F)F

InChI

InChI=1S/C20H20F6N8O2S/c1-11-29-10-33(31-11)9-14(36)34-4-3-32(8-13(34)2-5-35)16-15(30-18(37-16)20(24,25)26)12-6-27-17(28-7-12)19(21,22)23/h6-7,10,13,35H,2-5,8-9H2,1H3/t13-/m1/s1

InChIKey

FDZFVXKCJKOSRC-CYBMUJFWSA-N

Compound name

1-[(2R)-2-(2-hydroxyethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-methyl-1,2,4-triazol-1-yl)ethanone

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]+	551.14068	202.8
[M+Na]+	573.12262	206.3
[M+NH4]+	568.16722	201.0
[M+K]+	589.09656	206.3
[M-H]-	549.12612	196.2
[M+Na-2H]-	571.10807	203.1
[M]+	550.13285	201.0
[M]-	550.13395	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.14068

202.8

[M+Na]+

573.12262

206.3

[M+NH4]+

568.16722

201.0

[M+K]+

589.09656

206.3

[M-H]-

549.12612

196.2

[M+Na-2H]-

571.10807

203.1

[M]+

550.13285

201.0

[M]-

550.13395

201.0

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

Act-777991

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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