PubChemLite - Bdbm2668 (C31H43FN8O2)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NC(=O)N4CCN(CC4)C)C5=C(C=CC(=N5)F)NC(C)(C)C

InChI

InChI=1S/C31H43FN8O2/c1-6-40(28-25(36-31(2,3)4)9-10-27(32)35-28)23-11-13-38(14-12-23)29(41)26-20-21-19-22(7-8-24(21)34-26)33-30(42)39-17-15-37(5)16-18-39/h7-10,19-20,23,34,36H,6,11-18H2,1-5H3,(H,33,42)

InChIKey

ICKUJJYNBDMZDM-UHFFFAOYSA-N

Compound name

N-[2-[4-[[3-(tert-butylamino)-6-fluoropyridin-2-yl]-ethylamino]piperidine-1-carbonyl]-1H-indol-5-yl]-4-methylpiperazine-1-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]+	579.35658	239.9
[M+Na]+	601.33852	239.9
[M-H]-	577.34202	244.7
[M+NH4]+	596.38312	237.7
[M+K]+	617.31246	233.5
[M+H-H2O]+	561.34656	225.7
[M+HCOO]-	623.34750	245.7
[M+CH3COO]-	637.36315	265.0
[M+Na-2H]-	599.32397	236.1
[M]+	578.34875	233.2
[M]-	578.34985	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.35658

239.9

[M+Na]+

601.33852

239.9

[M-H]-

577.34202

244.7

[M+NH4]+

596.38312

237.7

[M+K]+

617.31246

233.5

[M+H-H2O]+

561.34656

225.7

[M+HCOO]-

623.34750

245.7

[M+CH3COO]-

637.36315

265.0

[M+Na-2H]-

599.32397

236.1

[M]+

578.34875

233.2

[M]-

578.34985

233.2

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

Bdbm2668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe