CID 10203597

Entasobulin

Structural Information

Molecular Formula
C26H18ClN3O2
SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C(=O)C(=O)NC4=CC5=C(C=C4)N=CC=C5
InChI
InChI=1S/C26H18ClN3O2/c27-19-9-7-17(8-10-19)15-30-16-22(21-5-1-2-6-24(21)30)25(31)26(32)29-20-11-12-23-18(14-20)4-3-13-28-23/h1-14,16H,15H2,(H,29,32)
InChIKey
LJIUXAHLYIPHOK-UHFFFAOYSA-N
Compound name
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-quinolin-6-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

112
Patents

439.10876 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.11604 204.9
[M+Na]+ 462.09798 213.8
[M-H]- 438.10148 213.9
[M+NH4]+ 457.14258 214.9
[M+K]+ 478.07192 205.1
[M+H-H2O]+ 422.10602 193.6
[M+HCOO]- 484.10696 220.0
[M+CH3COO]- 498.12261 213.8
[M+Na-2H]- 460.08343 207.8
[M]+ 439.10821 209.3
[M]- 439.10931 209.3
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