CID 507914

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

Structural Information

Molecular Formula
C30H25FN8O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)N5N=C(N=N5)CC6=CC(=CC=C6)C(=O)N
InChI
InChI=1S/C30H25FN8O4/c31-22-9-10-23(39-35-24(34-36-39)16-18-5-4-8-20(15-18)28(32)41)26-25(22)21(17-33-26)27(40)30(43)38-13-11-37(12-14-38)29(42)19-6-2-1-3-7-19/h1-10,15,17,33H,11-14,16H2,(H2,32,41)
InChIKey
BJTDUOQSZHQRBZ-UHFFFAOYSA-N
Compound name
3-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-5-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1983 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.20558 227.5
[M+Na]+ 603.18752 231.6
[M-H]- 579.19102 234.1
[M+NH4]+ 598.23212 223.1
[M+K]+ 619.16146 223.6
[M+H-H2O]+ 563.19556 213.4
[M+HCOO]- 625.19650 234.2
[M+CH3COO]- 639.21215 230.5
[M+Na-2H]- 601.17297 221.4
[M]+ 580.19775 224.0
[M]- 580.19885 224.0
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.