CID 2929

Indibulin

Structural Information

Molecular Formula
C22H16ClN3O2
SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C(=O)C(=O)NC4=CC=NC=C4
InChI
InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)
InChIKey
SOLIIYNRSAWTSQ-UHFFFAOYSA-N
Compound name
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

45
References

512
Patents

389.0931 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10038 191.0
[M+Na]+ 412.08232 207.7
[M+NH4]+ 407.12692 198.6
[M+K]+ 428.05626 200.2
[M-H]- 388.08582 197.1
[M+Na-2H]- 410.06777 201.3
[M]+ 389.09255 195.4
[M]- 389.09365 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe