PubChemLite - Bdbm2665 (C25H33FN6O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4=C(C=CC(=N4)F)NC(C)C

InChI

InChI=1S/C25H33FN6O3S/c1-5-32(24-21(27-16(2)3)8-9-23(26)29-24)19-10-12-31(13-11-19)25(33)22-15-17-14-18(30-36(4,34)35)6-7-20(17)28-22/h6-9,14-16,19,27-28,30H,5,10-13H2,1-4H3

InChIKey

JPPXHAWRFGQVOL-UHFFFAOYSA-N

Compound name

N-[2-[4-[ethyl-[6-fluoro-3-(propan-2-ylamino)pyridin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

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]+	517.23918	219.5
[M+Na]+	539.22112	223.1
[M-H]-	515.22462	224.6
[M+NH4]+	534.26572	223.6
[M+K]+	555.19506	217.6
[M+H-H2O]+	499.22916	208.8
[M+HCOO]-	561.23010	228.7
[M+CH3COO]-	575.24575	250.9
[M+Na-2H]-	537.20657	218.5
[M]+	516.23135	219.4
[M]-	516.23245	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.23918

219.5

[M+Na]+

539.22112

223.1

[M-H]-

515.22462

224.6

[M+NH4]+

534.26572

223.6

[M+K]+

555.19506

217.6

[M+H-H2O]+

499.22916

208.8

[M+HCOO]-

561.23010

228.7

[M+CH3COO]-

575.24575

250.9

[M+Na-2H]-

537.20657

218.5

[M]+

516.23135

219.4

[M]-

516.23245

219.4

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

Bdbm2665

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe