PubChemLite - Milvexian (C28H23Cl2F2N9O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl

InChI

InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1

InChIKey

FSWFYCYPTDLKON-CMJOXMDJSA-N

Compound name

(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-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]+	626.13924	231.2
[M+Na]+	648.12118	246.5
[M+NH4]+	643.16578	232.3
[M+K]+	664.09512	243.0
[M-H]-	624.12468	231.8
[M+Na-2H]-	646.10663	235.5
[M]+	625.13141	233.5
[M]-	625.13251	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.13924

231.2

[M+Na]+

648.12118

246.5

[M+NH4]+

643.16578

232.3

[M+K]+

664.09512

243.0

[M-H]-

624.12468

231.8

[M+Na-2H]-

646.10663

235.5

[M]+

625.13141

233.5

[M]-

625.13251

233.5

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

Milvexian

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe