PubChemLite - 1-piperazinesulfonamide, 4-[2-[1-[(dimethylamino)sulfonyl]-4-methoxy-1h-pyrrolo[2,3-b]pyridin-3-yl]-1,2-dioxoethyl]-n,n,3-trimethyl-, (3r)- (C19H28N6O7S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN(C3=NC=CC(=C23)OC)S(=O)(=O)N(C)C)S(=O)(=O)N(C)C

InChI

InChI=1S/C19H28N6O7S2/c1-13-11-23(33(28,29)21(2)3)9-10-24(13)19(27)17(26)14-12-25(34(30,31)22(4)5)18-16(14)15(32-6)7-8-20-18/h7-8,12-13H,9-11H2,1-6H3/t13-/m1/s1

InChIKey

MADDOQKGCZDJJJ-CYBMUJFWSA-N

Compound name

3-[2-[(2R)-4-(dimethylsulfamoyl)-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-methoxy-N,N-dimethylpyrrolo[2,3-b]pyridine-1-sulfonamide

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]+	517.15338	214.2
[M+Na]+	539.13532	219.4
[M-H]-	515.13882	219.0
[M+NH4]+	534.17992	218.8
[M+K]+	555.10926	218.2
[M+H-H2O]+	499.14336	207.3
[M+HCOO]-	561.14430	219.1
[M+CH3COO]-	575.15995	248.0
[M+Na-2H]-	537.12077	216.0
[M]+	516.14555	223.1
[M]-	516.14665	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.15338

214.2

[M+Na]+

539.13532

219.4

[M-H]-

515.13882

219.0

[M+NH4]+

534.17992

218.8

[M+K]+

555.10926

218.2

[M+H-H2O]+

499.14336

207.3

[M+HCOO]-

561.14430

219.1

[M+CH3COO]-

575.15995

248.0

[M+Na-2H]-

537.12077

216.0

[M]+

516.14555

223.1

[M]-

516.14665

223.1

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

1-piperazinesulfonamide, 4-[2-[1-[(dimethylamino)sulfonyl]-4-methoxy-1h-pyrrolo[2,3-b]pyridin-3-yl]-1,2-dioxoethyl]-n,n,3-trimethyl-, (3r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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