CID 55272

Brn 5196610

Structural Information

Molecular Formula
C29H27ClN4O4
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCCCC5
InChI
InChI=1S/C29H27ClN4O4/c1-38-29(37)20-7-12-23(13-8-20)32-27(35)19-5-10-22(11-6-19)31-26-24-17-21(30)9-14-25(24)34(28(26)36)18-33-15-3-2-4-16-33/h5-14,17H,2-4,15-16,18H2,1H3,(H,32,35)
InChIKey
WPQMGABRISHEOP-UHFFFAOYSA-N
Compound name
methyl 4-[[4-[[5-chloro-2-oxo-1-(piperidin-1-ylmethyl)indol-3-ylidene]amino]benzoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.17206 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.17934 227.6
[M+Na]+ 553.16128 231.5
[M-H]- 529.16478 238.6
[M+NH4]+ 548.20588 232.8
[M+K]+ 569.13522 224.9
[M+H-H2O]+ 513.16932 215.0
[M+HCOO]- 575.17026 239.5
[M+CH3COO]- 589.18591 233.5
[M+Na-2H]- 551.14673 223.9
[M]+ 530.17151 228.0
[M]- 530.17261 228.0
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.