Nintedanib metabolite m4 (C29H29N5O4)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)O)O)C(=O)CN5CCNCC5

InChI

InChI=1S/C29H29N5O4/c1-33(25(35)18-34-15-13-30-14-16-34)22-10-8-21(9-11-22)31-27(19-5-3-2-4-6-19)26-23-12-7-20(29(37)38)17-24(23)32-28(26)36/h2-12,17,30,32,36H,13-16,18H2,1H3,(H,37,38)

InChIKey

DKDCPQXHGDWRHW-UHFFFAOYSA-N

Compound name

2-hydroxy-3-[N-[4-[methyl-(2-piperazin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-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]+	512.229226	216.6
[M+Na]+	534.211168	217.3
[M-H]-	510.214674	223.1
[M+NH4]+	529.255773	217.7
[M+K]+	550.185108	211.4
[M+H-H2O]+	494.219210	204.5
[M+HCOO]-	556.220151	228.1
[M+CH3COO]-	570.235801	220.7
[M+Na-2H]-	532.196616	214.8
[M]+	511.22140142	211.5
[M]-	511.22249858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.229226

216.6

[M+Na]+

534.211168

217.3

[M-H]-

510.214674

223.1

[M+NH4]+

529.255773

217.7

[M+K]+

550.185108

211.4

[M+H-H2O]+

494.219210

204.5

[M+HCOO]-

556.220151

228.1

[M+CH3COO]-

570.235801

220.7

[M+Na-2H]-

532.196616

214.8

[M]+

511.22140142

211.5

[M]-

511.22249858

211.5

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

Nintedanib metabolite m4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe