PubChemLite - Kin-3248 (C26H27F2N7O3)

Structural Information

Molecular Formula

SMILES

CNC1=C(C(=NN1[C@H]2C[C@@H](N(C2)C(=O)C=C)COC)C#CC3=C(C=C4C(=C3F)N=CN4C5CC5)F)C(=O)N

InChI

InChI=1S/C26H27F2N7O3/c1-4-21(36)33-11-15(9-16(33)12-38-3)35-26(30-2)22(25(29)37)19(32-35)8-7-17-18(27)10-20-24(23(17)28)31-13-34(20)14-5-6-14/h4,10,13-16,30H,1,5-6,9,11-12H2,2-3H3,(H2,29,37)/t15-,16+/m0/s1

InChIKey

YXVDEILMUVTDMK-JKSUJKDBSA-N

Compound name

3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-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]+	524.22164	215.3
[M+Na]+	546.20358	229.3
[M-H]-	522.20708	218.9
[M+NH4]+	541.24818	216.4
[M+K]+	562.17752	215.2
[M+H-H2O]+	506.21162	201.3
[M+HCOO]-	568.21256	225.4
[M+CH3COO]-	582.22821	220.5
[M+Na-2H]-	544.18903	205.8
[M]+	523.21381	213.8
[M]-	523.21491	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.22164

215.3

[M+Na]+

546.20358

229.3

[M-H]-

522.20708

218.9

[M+NH4]+

541.24818

216.4

[M+K]+

562.17752

215.2

[M+H-H2O]+

506.21162

201.3

[M+HCOO]-

568.21256

225.4

[M+CH3COO]-

582.22821

220.5

[M+Na-2H]-

544.18903

205.8

[M]+

523.21381

213.8

[M]-

523.21491

213.8

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

Kin-3248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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