PubChemLite - Ex-a6900 (C20H14F9N7O)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@]1(C(F)(F)F)O)C2=NC(=NC(=N2)NC3=CC(=NC=C3)C(F)(F)F)C4=NC(=CC=C4)C(F)(F)F

InChI

InChI=1S/C20H14F9N7O/c21-18(22,23)12-3-1-2-11(32-12)14-33-15(31-10-4-6-30-13(8-10)19(24,25)26)35-16(34-14)36-7-5-17(37,9-36)20(27,28)29/h1-4,6,8,37H,5,7,9H2,(H,30,31,33,34,35)/t17-/m0/s1

InChIKey

JYMLITLYJAHKBS-KRWDZBQOSA-N

Compound name

(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol

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]+	540.11891	218.7
[M+Na]+	562.10085	228.8
[M-H]-	538.10435	213.3
[M+NH4]+	557.14545	218.5
[M+K]+	578.07479	219.0
[M+H-H2O]+	522.10889	199.8
[M+HCOO]-	584.10983	218.7
[M+CH3COO]-	598.12548	241.7
[M+Na-2H]-	560.08630	219.6
[M]+	539.11108	205.7
[M]-	539.11218	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.11891

218.7

[M+Na]+

562.10085

228.8

[M-H]-

538.10435

213.3

[M+NH4]+

557.14545

218.5

[M+K]+

578.07479

219.0

[M+H-H2O]+

522.10889

199.8

[M+HCOO]-

584.10983

218.7

[M+CH3COO]-

598.12548

241.7

[M+Na-2H]-

560.08630

219.6

[M]+

539.11108

205.7

[M]-

539.11218

205.7

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

Ex-a6900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe