PubChemLite - 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide (C22H21FN6O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CS(=O)(=O)C)NC2=NC3=C(C=CN3)C(=N2)NC4=C(C(=CC=C4)F)C(=O)N

InChI

InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)

InChIKey

VGYXXQRDIVRILX-UHFFFAOYSA-N

Compound name

2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

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]+	485.14018	210.3
[M+Na]+	507.12212	218.9
[M-H]-	483.12562	215.7
[M+NH4]+	502.16672	215.2
[M+K]+	523.09606	211.7
[M+H-H2O]+	467.13016	199.9
[M+HCOO]-	529.13110	224.7
[M+CH3COO]-	543.14675	241.3
[M+Na-2H]-	505.10757	213.3
[M]+	484.13235	213.5
[M]-	484.13345	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.14018

210.3

[M+Na]+

507.12212

218.9

[M-H]-

483.12562

215.7

[M+NH4]+

502.16672

215.2

[M+K]+

523.09606

211.7

[M+H-H2O]+

467.13016

199.9

[M+HCOO]-

529.13110

224.7

[M+CH3COO]-

543.14675

241.3

[M+Na-2H]-

505.10757

213.3

[M]+

484.13235

213.5

[M]-

484.13345

213.5

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

2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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