Brd5529 (C25H31N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)NC2=CC(=C(N=C2)N3CCC(CC3)(C(=O)N)N4CCCCC4)C(=O)O

InChI

InChI=1S/C25H31N5O4/c1-17-5-7-18(8-6-17)22(31)28-19-15-20(23(32)33)21(27-16-19)29-13-9-25(10-14-29,24(26)34)30-11-3-2-4-12-30/h5-8,15-16H,2-4,9-14H2,1H3,(H2,26,34)(H,28,31)(H,32,33)

InChIKey

ZXWHESBABUHJBE-UHFFFAOYSA-N

Compound name

2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid

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]+	466.244876	211.2
[M+Na]+	488.226818	211.1
[M-H]-	464.230324	216.1
[M+NH4]+	483.271423	213.8
[M+K]+	504.200758	206.7
[M+H-H2O]+	448.234860	198.6
[M+HCOO]-	510.235801	219.8
[M+CH3COO]-	524.251451	237.7
[M+Na-2H]-	486.212266	208.4
[M]+	465.23705142	201.4
[M]-	465.23814858	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.244876

211.2

[M+Na]+

488.226818

211.1

[M-H]-

464.230324

216.1

[M+NH4]+

483.271423

213.8

[M+K]+

504.200758

206.7

[M+H-H2O]+

448.234860

198.6

[M+HCOO]-

510.235801

219.8

[M+CH3COO]-

524.251451

237.7

[M+Na-2H]-

486.212266

208.4

[M]+

465.23705142

201.4

[M]-

465.23814858

201.4

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

Brd5529

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe