CID 135666664

Schembl1649079

Structural Information

Molecular Formula
C36H33N5O4
SMILES
CC1=NC2=CC=CC=C2N1CC3CCN(CC3)C(=O)/C=C(/C4=CC=CC=C4)\C5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O
InChI
InChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38?
InChIKey
RIRCDXXMYTZTPE-RYSFSNHMSA-N
Compound name
2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

599.25323 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.26051 245.6
[M+Na]+ 622.24245 259.4
[M+NH4]+ 617.28705 249.3
[M+K]+ 638.21639 253.1
[M-H]- 598.24595 254.2
[M+Na-2H]- 620.22790 254.8
[M]+ 599.25268 249.7
[M]- 599.25378 249.7
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

patents stripe