PubChemLite - Chembl3694612 (C21H27F3N6O3S)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)CNC(=O)NC3=CC=C(C=C3)CNS(=O)(=O)N

InChI

InChI=1S/C21H27F3N6O3S/c1-14-8-10-30(11-9-14)19-16(4-7-18(29-19)21(22,23)24)13-26-20(31)28-17-5-2-15(3-6-17)12-27-34(25,32)33/h2-7,14,27H,8-13H2,1H3,(H2,25,32,33)(H2,26,28,31)

InChIKey

OTVBHAAUANCTTG-UHFFFAOYSA-N

Compound name

1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea

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]+	501.18901	210.7
[M+Na]+	523.17095	213.5
[M-H]-	499.17445	212.1
[M+NH4]+	518.21555	213.3
[M+K]+	539.14489	207.1
[M+H-H2O]+	483.17899	197.7
[M+HCOO]-	545.17993	219.3
[M+CH3COO]-	559.19558	245.8
[M+Na-2H]-	521.15640	212.3
[M]+	500.18118	203.6
[M]-	500.18228	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.18901

210.7

[M+Na]+

523.17095

213.5

[M-H]-

499.17445

212.1

[M+NH4]+

518.21555

213.3

[M+K]+

539.14489

207.1

[M+H-H2O]+

483.17899

197.7

[M+HCOO]-

545.17993

219.3

[M+CH3COO]-

559.19558

245.8

[M+Na-2H]-

521.15640

212.3

[M]+

500.18118

203.6

[M]-

500.18228

203.6

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

Chembl3694612

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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