PubChemLite - Ensitrelvir (C22H17ClF3N9O2)

Structural Information

Molecular Formula

SMILES

CN1C=C2C=C(C(=CC2=N1)Cl)NC3=NC(=O)N(C(=O)N3CC4=CC(=C(C=C4F)F)F)CC5=NN(C=N5)C

InChI

InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)

InChIKey

QMPBBNUOBOFBFS-UHFFFAOYSA-N

Compound name

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

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]+	532.12184	217.8
[M+Na]+	554.10378	231.9
[M+NH4]+	549.14838	218.7
[M+K]+	570.07772	229.4
[M-H]-	530.10728	217.4
[M+Na-2H]-	552.08923	222.6
[M]+	531.11401	219.6
[M]-	531.11511	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.12184

217.8

[M+Na]+

554.10378

231.9

[M+NH4]+

549.14838

218.7

[M+K]+

570.07772

229.4

[M-H]-

530.10728

217.4

[M+Na-2H]-

552.08923

222.6

[M]+

531.11401

219.6

[M]-

531.11511

219.6

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

Ensitrelvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe