PubChemLite - Rezatapopt (C28H31F4N5O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC(=C(C=C1)NCC#CC2=CC3=C(C=CC=C3N2CC(F)(F)F)N[C@@H]4CCN(C[C@@H]4F)C)OC

InChI

InChI=1S/C28H31F4N5O2/c1-33-27(38)18-9-10-24(26(14-18)39-3)34-12-5-6-19-15-20-22(35-23-11-13-36(2)16-21(23)29)7-4-8-25(20)37(19)17-28(30,31)32/h4,7-10,14-15,21,23,34-35H,11-13,16-17H2,1-3H3,(H,33,38)/t21-,23+/m0/s1

InChIKey

NKRKBSQLUPEVCZ-JTHBVZDNSA-N

Compound name

4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

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]+	546.24868	229.6
[M+Na]+	568.23062	236.4
[M-H]-	544.23412	228.3
[M+NH4]+	563.27522	232.3
[M+K]+	584.20456	226.4
[M+H-H2O]+	528.23866	209.4
[M+HCOO]-	590.23960	236.5
[M+CH3COO]-	604.25525	257.6
[M+Na-2H]-	566.21607	224.3
[M]+	545.24085	219.1
[M]-	545.24195	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.24868

229.6

[M+Na]+

568.23062

236.4

[M-H]-

544.23412

228.3

[M+NH4]+

563.27522

232.3

[M+K]+

584.20456

226.4

[M+H-H2O]+

528.23866

209.4

[M+HCOO]-

590.23960

236.5

[M+CH3COO]-

604.25525

257.6

[M+Na-2H]-

566.21607

224.3

[M]+

545.24085

219.1

[M]-

545.24195

219.1

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

Rezatapopt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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