PubChemLite - Nintedanib metabolite m8 (C31H33N5O5)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1O)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O

InChI

InChI=1S/C31H33N5O5/c1-34-15-16-36(18-26(34)37)19-27(38)35(2)23-12-10-22(11-13-23)32-29(20-7-5-4-6-8-20)28-24-14-9-21(31(40)41-3)17-25(24)33-30(28)39/h4-14,17,26,33,37,39H,15-16,18-19H2,1-3H3

InChIKey

ZNSLJWAPUCZBGR-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-3-[N-[4-[[2-(3-hydroxy-4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

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]+	556.25545	230.7
[M+Na]+	578.23739	232.3
[M-H]-	554.24089	238.9
[M+NH4]+	573.28199	231.1
[M+K]+	594.21133	227.8
[M+H-H2O]+	538.24543	218.1
[M+HCOO]-	600.24637	242.9
[M+CH3COO]-	614.26202	256.3
[M+Na-2H]-	576.22284	226.9
[M]+	555.24762	229.9
[M]-	555.24872	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.25545

230.7

[M+Na]+

578.23739

232.3

[M-H]-

554.24089

238.9

[M+NH4]+

573.28199

231.1

[M+K]+

594.21133

227.8

[M+H-H2O]+

538.24543

218.1

[M+HCOO]-

600.24637

242.9

[M+CH3COO]-

614.26202

256.3

[M+Na-2H]-

576.22284

226.9

[M]+

555.24762

229.9

[M]-

555.24872

229.9

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

Nintedanib metabolite m8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe