CID 55277

Brn 5202851

Structural Information

Molecular Formula
C31H31ClN4O5
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCOCC5
InChI
InChI=1S/C31H31ClN4O5/c1-2-3-16-41-31(39)22-6-11-25(12-7-22)34-29(37)21-4-9-24(10-5-21)33-28-26-19-23(32)8-13-27(26)36(30(28)38)20-35-14-17-40-18-15-35/h4-13,19H,2-3,14-18,20H2,1H3,(H,34,37)
InChIKey
ZKIHLNKABPBPAI-UHFFFAOYSA-N
Compound name
butyl 4-[[4-[[5-chloro-1-(morpholin-4-ylmethyl)-2-oxoindol-3-ylidene]amino]benzoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.1983 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.20558 240.1
[M+Na]+ 597.18752 243.0
[M-H]- 573.19102 251.4
[M+NH4]+ 592.23212 242.1
[M+K]+ 613.16146 237.9
[M+H-H2O]+ 557.19556 227.2
[M+HCOO]- 619.19650 250.4
[M+CH3COO]- 633.21215 259.4
[M+Na-2H]- 595.17297 235.9
[M]+ 574.19775 243.0
[M]- 574.19885 243.0
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.