PubChemLite - Schembl6441365 (C29H32FN5O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCNC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H32FN5O6/c1-29(2,3)41-28(40)32-12-11-31-25(37)19-9-10-21(30)22-20(17-33-23(19)22)24(36)27(39)35-15-13-34(14-16-35)26(38)18-7-5-4-6-8-18/h4-10,17,33H,11-16H2,1-3H3,(H,31,37)(H,32,40)

InChIKey

SKDAEHVHNRDXLM-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbonyl]amino]ethyl]carbamate

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]+	566.24092	230.3
[M+Na]+	588.22286	230.8
[M-H]-	564.22636	233.9
[M+NH4]+	583.26746	230.5
[M+K]+	604.19680	227.5
[M+H-H2O]+	548.23090	219.0
[M+HCOO]-	610.23184	239.4
[M+CH3COO]-	624.24749	254.5
[M+Na-2H]-	586.20831	227.0
[M]+	565.23309	228.6
[M]-	565.23419	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.24092

230.3

[M+Na]+

588.22286

230.8

[M-H]-

564.22636

233.9

[M+NH4]+

583.26746

230.5

[M+K]+

604.19680

227.5

[M+H-H2O]+

548.23090

219.0

[M+HCOO]-

610.23184

239.4

[M+CH3COO]-

624.24749

254.5

[M+Na-2H]-

586.20831

227.0

[M]+

565.23309

228.6

[M]-

565.23419

228.6

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

Schembl6441365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe