CID 5495804

1-[(2r)-4-(5-bromofuran-2-carbonyl)-2-methyl-piperazin-1-yl]-2-(1h-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C19H17BrN4O4
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=N3)C(=O)C4=CC=C(O4)Br
InChI
InChI=1S/C19H17BrN4O4/c1-11-10-23(18(26)14-4-5-15(20)28-14)7-8-24(11)19(27)16(25)13-9-22-17-12(13)3-2-6-21-17/h2-6,9,11H,7-8,10H2,1H3,(H,21,22)/t11-/m1/s1
InChIKey
AWTRHKBSPRANHU-LLVKDONJSA-N
Compound name
1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.04333 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.05061 193.9
[M+Na]+ 467.03255 203.4
[M-H]- 443.03605 202.1
[M+NH4]+ 462.07715 203.9
[M+K]+ 483.00649 193.3
[M+H-H2O]+ 427.04059 191.8
[M+HCOO]- 489.04153 205.2
[M+CH3COO]- 503.05718 204.1
[M+Na-2H]- 465.01800 191.9
[M]+ 444.04278 212.2
[M]- 444.04388 212.2
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.