PubChemLite - Rwj-58259 (C40H42Cl2F2N8O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CC2=NN(C3=C2C=CC(=C3)NC(=O)N[C@@H](CC4=CC(=C(C=C4)F)F)C(=O)N[C@@H](CCN)C(=O)NCC5=CC=CC=C5)CC6=C(C=CC=C6Cl)Cl

InChI

InChI=1S/C40H42Cl2F2N8O3/c41-30-9-6-10-31(42)29(30)23-52-37-21-27(12-13-28(37)36(50-52)24-51-17-4-5-18-51)47-40(55)49-35(20-26-11-14-32(43)33(44)19-26)39(54)48-34(15-16-45)38(53)46-22-25-7-2-1-3-8-25/h1-3,6-14,19,21,34-35H,4-5,15-18,20,22-24,45H2,(H,46,53)(H,48,54)(H2,47,49,55)/t34-,35-/m0/s1

InChIKey

KEDDGIDZMJSBEW-PXLJZGITSA-N

Compound name

(2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide

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]+	791.27978	269.4
[M+Na]+	813.26172	268.9
[M-H]-	789.26522	278.4
[M+NH4]+	808.30632	264.0
[M+K]+	829.23566	262.3
[M+H-H2O]+	773.26976	255.6
[M+HCOO]-	835.27070	274.3
[M+CH3COO]-	849.28635	269.5
[M+Na-2H]-	811.24717	262.3
[M]+	790.27195	271.9
[M]-	790.27305	271.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.27978

269.4

[M+Na]+

813.26172

268.9

[M-H]-

789.26522

278.4

[M+NH4]+

808.30632

264.0

[M+K]+

829.23566

262.3

[M+H-H2O]+

773.26976

255.6

[M+HCOO]-

835.27070

274.3

[M+CH3COO]-

849.28635

269.5

[M+Na-2H]-

811.24717

262.3

[M]+

790.27195

271.9

[M]-

790.27305

271.9

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

Rwj-58259

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe