PubChemLite - 503555-55-3 (C29H27ClFN7O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=NC=C(C(=C2)C(=O)NC3=CC4=C(CCC5=C4N(N=C5C(=O)N)C6=CC=C(C=C6)F)C=C3)Cl

InChI

InChI=1S/C29H27ClFN7O2/c1-36-10-12-37(13-11-36)25-15-23(24(30)16-33-25)29(40)34-19-6-2-17-3-9-21-26(28(32)39)35-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16H,3,9-13H2,1H3,(H2,32,39)(H,34,40)

InChIKey

ZLEZHGHFWIHCGU-UHFFFAOYSA-N

Compound name

8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-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]+	560.19718	233.2
[M+Na]+	582.17912	239.2
[M-H]-	558.18262	238.9
[M+NH4]+	577.22372	233.5
[M+K]+	598.15306	229.6
[M+H-H2O]+	542.18716	218.0
[M+HCOO]-	604.18810	236.6
[M+CH3COO]-	618.20375	236.6
[M+Na-2H]-	580.16457	229.2
[M]+	559.18935	230.0
[M]-	559.19045	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.19718

233.2

[M+Na]+

582.17912

239.2

[M-H]-

558.18262

238.9

[M+NH4]+

577.22372

233.5

[M+K]+

598.15306

229.6

[M+H-H2O]+

542.18716

218.0

[M+HCOO]-

604.18810

236.6

[M+CH3COO]-

618.20375

236.6

[M+Na-2H]-

580.16457

229.2

[M]+

559.18935

230.0

[M]-

559.19045

230.0

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

503555-55-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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