PubChemLite - Jnj-10329670 (C30H34ClF3N6O3S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)Cl)N(C1=O)C3CCN(CC3)CCCN4C5=C(CN(CC5)S(=O)(=O)C)C(=N4)C6=CC=C(C=C6)C(F)(F)F

InChI

InChI=1S/C30H34ClF3N6O3S/c1-36-26-9-8-22(31)18-27(26)40(29(36)41)23-10-15-37(16-11-23)13-3-14-39-25-12-17-38(44(2,42)43)19-24(25)28(35-39)20-4-6-21(7-5-20)30(32,33)34/h4-9,18,23H,3,10-17,19H2,1-2H3

InChIKey

NVAHQQYCEWEDKM-UHFFFAOYSA-N

Compound name

5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one

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]+	651.21268	257.5
[M+Na]+	673.19462	266.7
[M-H]-	649.19812	261.4
[M+NH4]+	668.23922	257.3
[M+K]+	689.16856	257.3
[M+H-H2O]+	633.20266	244.2
[M+HCOO]-	695.20360	251.8
[M+CH3COO]-	709.21925	260.1
[M+Na-2H]-	671.18007	249.6
[M]+	650.20485	259.6
[M]-	650.20595	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.21268

257.5

[M+Na]+

673.19462

266.7

[M-H]-

649.19812

261.4

[M+NH4]+

668.23922

257.3

[M+K]+

689.16856

257.3

[M+H-H2O]+

633.20266

244.2

[M+HCOO]-

695.20360

251.8

[M+CH3COO]-

709.21925

260.1

[M+Na-2H]-

671.18007

249.6

[M]+

650.20485

259.6

[M]-

650.20595

259.6

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

Jnj-10329670

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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