CID 135537785

81820-15-7

Structural Information

Molecular Formula
C29H29ClN6O4
SMILES
CC(=O)NC1=CC=C(C=C1)OCC(=O)N=NC2=C(N(C3=C2C=C(C=C3)Cl)CN4CCN(CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C29H29ClN6O4/c1-20(37)31-22-8-10-24(11-9-22)40-18-27(38)32-33-28-25-17-21(30)7-12-26(25)36(29(28)39)19-34-13-15-35(16-14-34)23-5-3-2-4-6-23/h2-12,17,39H,13-16,18-19H2,1H3,(H,31,37)
InChIKey
YSDRRKITOQQYSF-UHFFFAOYSA-N
Compound name
2-(4-acetamidophenoxy)-N-[5-chloro-2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1939 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20118 231.4
[M+Na]+ 583.18312 235.7
[M-H]- 559.18662 241.9
[M+NH4]+ 578.22772 233.9
[M+K]+ 599.15706 229.6
[M+H-H2O]+ 543.19116 217.7
[M+HCOO]- 605.19210 245.5
[M+CH3COO]- 619.20775 237.0
[M+Na-2H]- 581.16857 231.1
[M]+ 560.19335 235.1
[M]- 560.19445 235.1
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.