PubChemLite - H5xz7lkc6c (C24H21ClF3N5O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](CN1CC(F)F)C(=O)NC2=NC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F

InChI

InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)/t16-,17-/m0/s1

InChIKey

DVMCMTVFXINJGW-IRXDYDNUSA-N

Compound name

(3R,4R)-3-N-(5-chloropyridin-2-yl)-1-(2,2-difluoroethyl)-4-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]pyrrolidine-3,4-dicarboxamide

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]+	520.13578	217.1
[M+Na]+	542.11772	223.5
[M-H]-	518.12122	222.4
[M+NH4]+	537.16232	220.4
[M+K]+	558.09166	215.6
[M+H-H2O]+	502.12576	202.6
[M+HCOO]-	564.12670	226.9
[M+CH3COO]-	578.14235	246.3
[M+Na-2H]-	540.10317	212.1
[M]+	519.12795	215.0
[M]-	519.12905	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.13578

217.1

[M+Na]+

542.11772

223.5

[M-H]-

518.12122

222.4

[M+NH4]+

537.16232

220.4

[M+K]+

558.09166

215.6

[M+H-H2O]+

502.12576

202.6

[M+HCOO]-

564.12670

226.9

[M+CH3COO]-

578.14235

246.3

[M+Na-2H]-

540.10317

212.1

[M]+

519.12795

215.0

[M]-

519.12905

215.0

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

H5xz7lkc6c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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