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
2
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 216.6
[M+Na]+ 534.21117 217.3
[M-H]- 510.21467 223.1
[M+NH4]+ 529.25577 217.7
[M+K]+ 550.18511 211.4
[M+H-H2O]+ 494.21921 204.5
[M+HCOO]- 556.22015 228.1
[M+CH3COO]- 570.23580 220.7
[M+Na-2H]- 532.19662 214.8
[M]+ 511.22140 211.5
[M]- 511.22250 211.5
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.