PubChemLite - Schembl12151968 (C31H24FN5O2S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=CC5=CC=CC=C5S4)C(=NC#N)C6=CC=CC=C6

InChI

InChI=1S/C31H24FN5O2S/c1-19-17-36(30(35-18-33)20-7-3-2-4-8-20)13-14-37(19)31(39)29(38)23-16-34-28-22(11-12-24(32)27(23)28)26-15-21-9-5-6-10-25(21)40-26/h2-12,15-16,19,34H,13-14,17H2,1H3/t19-/m0/s1

InChIKey

IQBMKPRNGTXDGR-IBGZPJMESA-N

Compound name

[[(3S)-4-[2-[7-(1-benzothiophen-2-yl)-4-fluoro-1H-indol-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide

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]+	550.17073	239.6
[M+Na]+	572.15267	249.3
[M-H]-	548.15617	245.7
[M+NH4]+	567.19727	244.0
[M+K]+	588.12661	237.0
[M+H-H2O]+	532.16071	222.0
[M+HCOO]-	594.16165	245.9
[M+CH3COO]-	608.17730	243.2
[M+Na-2H]-	570.13812	232.8
[M]+	549.16290	234.7
[M]-	549.16400	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.17073

239.6

[M+Na]+

572.15267

249.3

[M-H]-

548.15617

245.7

[M+NH4]+

567.19727

244.0

[M+K]+

588.12661

237.0

[M+H-H2O]+

532.16071

222.0

[M+HCOO]-

594.16165

245.9

[M+CH3COO]-

608.17730

243.2

[M+Na-2H]-

570.13812

232.8

[M]+

549.16290

234.7

[M]-

549.16400

234.7

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

Schembl12151968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe