CID 507912

Methyl 3-[(2-{3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-1h-indol-7-yl}-2h-tetraazol-5-yl)methyl]benzoate-

Structural Information

Molecular Formula
C31H26FN7O5
SMILES
COC(=O)C1=CC=CC(=C1)CC2=NN(N=N2)C3=C4C(=C(C=C3)F)C(=CN4)C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C31H26FN7O5/c1-44-31(43)21-9-5-6-19(16-21)17-25-34-36-39(35-25)24-11-10-23(32)26-22(18-33-27(24)26)28(40)30(42)38-14-12-37(13-15-38)29(41)20-7-3-2-4-8-20/h2-11,16,18,33H,12-15,17H2,1H3
InChIKey
OMXWUNWRLUEORK-UHFFFAOYSA-N
Compound name
methyl 3-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-5-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.19794 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.20522 232.2
[M+Na]+ 618.18716 236.2
[M-H]- 594.19066 238.8
[M+NH4]+ 613.23176 227.5
[M+K]+ 634.16110 229.0
[M+H-H2O]+ 578.19520 217.6
[M+HCOO]- 640.19614 238.0
[M+CH3COO]- 654.21179 235.1
[M+Na-2H]- 616.17261 225.1
[M]+ 595.19739 231.1
[M]- 595.19849 231.1
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.