CID 135423438

Nintedanib

Structural Information

Molecular Formula
C31H33N5O4
SMILES
CN1CCN(CC1)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/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
InChIKey
CPMDPSXJELVGJG-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1085
References

16815
Patents

539.25323 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.26051 228.5
[M+Na]+ 562.24245 230.1
[M-H]- 538.24595 237.6
[M+NH4]+ 557.28705 230.1
[M+K]+ 578.21639 225.1
[M+H-H2O]+ 522.25049 215.4
[M+HCOO]- 584.25143 242.1
[M+CH3COO]- 598.26708 233.1
[M+Na-2H]- 560.22790 225.3
[M]+ 539.25268 227.6
[M]- 539.25378 227.6
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.