PubChemLite - Roblitinib (C25H30N8O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(C(=O)C1)CC2=C(N=C3C(=C2)CCCN3C(=O)NC4=NC=C(C(=C4)NCCOC)C#N)C=O

InChI

InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)

InChIKey

BHKDKKZMPODMIQ-UHFFFAOYSA-N

Compound name

N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-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]+	507.24628	217.1
[M+Na]+	529.22822	221.6
[M-H]-	505.23172	216.6
[M+NH4]+	524.27282	215.4
[M+K]+	545.20216	214.3
[M+H-H2O]+	489.23626	196.7
[M+HCOO]-	551.23720	223.3
[M+CH3COO]-	565.25285	254.8
[M+Na-2H]-	527.21367	215.7
[M]+	506.23845	209.4
[M]-	506.23955	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.24628

217.1

[M+Na]+

529.22822

221.6

[M-H]-

505.23172

216.6

[M+NH4]+

524.27282

215.4

[M+K]+

545.20216

214.3

[M+H-H2O]+

489.23626

196.7

[M+HCOO]-

551.23720

223.3

[M+CH3COO]-

565.25285

254.8

[M+Na-2H]-

527.21367

215.7

[M]+

506.23845

209.4

[M]-

506.23955

209.4

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

Roblitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe