PubChemLite - Mk-0686 (C22H19ClF4N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=C(C=C(C=C1)C2=C(C(=CC=C2)Cl)C(=O)OC)F)NC(=O)C3(CC3)NC(=O)C(F)(F)F

InChI

InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1

InChIKey

WZZIQHIQMWJNLU-LLVKDONJSA-N

Compound name

methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate

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]+	487.10423	201.1
[M+Na]+	509.08617	207.0
[M+NH4]+	504.13077	204.1
[M+K]+	525.06011	204.0
[M-H]-	485.08967	203.9
[M+Na-2H]-	507.07162	206.2
[M]+	486.09640	203.4
[M]-	486.09750	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.10423

201.1

[M+Na]+

509.08617

207.0

[M+NH4]+

504.13077

204.1

[M+K]+

525.06011

204.0

[M-H]-

485.08967

203.9

[M+Na-2H]-

507.07162

206.2

[M]+

486.09640

203.4

[M]-

486.09750

203.4

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

Mk-0686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe