CID 507915

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

Structural Information

Molecular Formula
C25H22FN7O5
SMILES
CC(=O)OCC1=NN(N=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H22FN7O5/c1-15(34)38-14-20-28-30-33(29-20)19-8-7-18(26)21-17(13-27-22(19)21)23(35)25(37)32-11-9-31(10-12-32)24(36)16-5-3-2-4-6-16/h2-8,13,27H,9-12,14H2,1H3
InChIKey
QHINCZWVCOCDCJ-UHFFFAOYSA-N
Compound name
[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-5-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1666 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.17388 215.6
[M+Na]+ 542.15582 220.9
[M-H]- 518.15932 219.4
[M+NH4]+ 537.20042 214.5
[M+K]+ 558.12976 214.9
[M+H-H2O]+ 502.16386 202.4
[M+HCOO]- 564.16480 222.7
[M+CH3COO]- 578.18045 220.0
[M+Na-2H]- 540.14127 209.8
[M]+ 519.16605 215.1
[M]- 519.16715 215.1
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.