CID 156614011

Nintedanib metabolite m4

Structural Information

Molecular Formula
C29H29N5O4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.22195 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.22923 220.7
[M+Na]+ 534.21117 231.1
[M+NH4]+ 529.25577 224.0
[M+K]+ 550.18511 228.0
[M-H]- 510.21467 225.8
[M+Na-2H]- 532.19662 227.2
[M]+ 511.22140 223.1
[M]- 511.22250 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.