CID 1014286

Chembl240511

Structural Information

Molecular Formula
C27H21N5O3
SMILES
CC1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3C(=C2O)N=NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C27H21N5O3/c1-17-10-13-19(14-11-17)28-24(33)16-32-23-9-5-3-7-20(23)25(27(32)35)30-31-26(34)22-15-12-18-6-2-4-8-21(18)29-22/h2-15,35H,16H2,1H3,(H,28,33)
InChIKey
ATXNFIHRAJRKCY-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminoquinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.16443 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.17171 209.7
[M+Na]+ 486.15365 216.8
[M-H]- 462.15715 220.6
[M+NH4]+ 481.19825 218.0
[M+K]+ 502.12759 210.8
[M+H-H2O]+ 446.16169 197.5
[M+HCOO]- 508.16263 232.9
[M+CH3COO]- 522.17828 218.4
[M+Na-2H]- 484.13910 214.5
[M]+ 463.16388 213.4
[M]- 463.16498 213.4
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

No patent data available for this compound.