PubChemLite - Chembl550453 (C22H19ClF2N4O3S)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](CN1CC(=O)NC2=C(C=C(C=C2)N3C=CC=CC3=O)F)F)NC(=O)C4=CC=C(S4)Cl

InChI

InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1

InChIKey

SXIYSYYSKHUTQQ-RDJZCZTQSA-N

Compound name

5-chloro-N-[(3S,4S)-4-fluoro-1-[2-[2-fluoro-4-(2-oxopyridin-1-yl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

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]+	493.09072	211.5
[M+Na]+	515.07266	219.4
[M-H]-	491.07616	220.5
[M+NH4]+	510.11726	220.4
[M+K]+	531.04660	211.9
[M+H-H2O]+	475.08070	201.3
[M+HCOO]-	537.08164	221.8
[M+CH3COO]-	551.09729	219.4
[M+Na-2H]-	513.05811	204.8
[M]+	492.08289	213.4
[M]-	492.08399	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.09072

211.5

[M+Na]+

515.07266

219.4

[M-H]-

491.07616

220.5

[M+NH4]+

510.11726

220.4

[M+K]+

531.04660

211.9

[M+H-H2O]+

475.08070

201.3

[M+HCOO]-

537.08164

221.8

[M+CH3COO]-

551.09729

219.4

[M+Na-2H]-

513.05811

204.8

[M]+

492.08289

213.4

[M]-

492.08399

213.4

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

Chembl550453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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