PubChemLite - 658084-23-2 (C28H30ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)/C=C\3/C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=O

InChI

InChI=1S/C28H30ClN5O4S/c1-17-25(30-18(2)26(17)28(36)34-12-10-32(3)11-13-34)16-23-22-15-21(8-9-24(22)31-27(23)35)39(37,38)33(4)20-7-5-6-19(29)14-20/h5-9,14-16,30H,10-13H2,1-4H3,(H,31,35)/b23-16-

InChIKey

FPYJSJDOHRDAMT-KQWNVCNZSA-N

Compound name

(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-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]+	568.17798	231.1
[M+Na]+	590.15992	241.8
[M+NH4]+	585.20452	234.5
[M+K]+	606.13386	238.6
[M-H]-	566.16342	234.4
[M+Na-2H]-	588.14537	234.7
[M]+	567.17015	233.9
[M]-	567.17125	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.17798

231.1

[M+Na]+

590.15992

241.8

[M+NH4]+

585.20452

234.5

[M+K]+

606.13386

238.6

[M-H]-

566.16342

234.4

[M+Na-2H]-

588.14537

234.7

[M]+

567.17015

233.9

[M]-

567.17125

233.9

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

658084-23-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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