PubChemLite - 1h-indole-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-n-(6-methoxy-2-benzothiazolyl)- (C30H24FN5O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C4C(=C(C=C3)F)C(=CN4)C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C30H24FN5O5S/c1-41-18-7-10-22-23(15-18)42-30(33-22)34-27(38)19-8-9-21(31)24-20(16-32-25(19)24)26(37)29(40)36-13-11-35(12-14-36)28(39)17-5-3-2-4-6-17/h2-10,15-16,32H,11-14H2,1H3,(H,33,34,38)

InChIKey

ODISIGMFUWCOTI-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-1H-indole-7-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]+	586.15548	230.6
[M+Na]+	608.13742	236.2
[M-H]-	584.14092	238.8
[M+NH4]+	603.18202	232.6
[M+K]+	624.11136	230.2
[M+H-H2O]+	568.14546	220.5
[M+HCOO]-	630.14640	237.9
[M+CH3COO]-	644.16205	235.6
[M+Na-2H]-	606.12287	226.2
[M]+	585.14765	233.4
[M]-	585.14875	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.15548

230.6

[M+Na]+

608.13742

236.2

[M-H]-

584.14092

238.8

[M+NH4]+

603.18202

232.6

[M+K]+

624.11136

230.2

[M+H-H2O]+

568.14546

220.5

[M+HCOO]-

630.14640

237.9

[M+CH3COO]-

644.16205

235.6

[M+Na-2H]-

606.12287

226.2

[M]+

585.14765

233.4

[M]-

585.14875

233.4

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

1h-indole-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-n-(6-methoxy-2-benzothiazolyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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