CID 5495823

Schembl6432034

Structural Information

Molecular Formula
C21H19N5O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)[N+](=O)[O-])C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H19N5O5/c1-13-12-24(20(28)14-5-3-2-4-6-14)9-10-25(13)21(29)18(27)15-11-23-19-17(15)16(26(30)31)7-8-22-19/h2-8,11,13H,9-10,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKey
ATLRGPUDHPVYLV-CYBMUJFWSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

421.1386 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.14588 194.7
[M+Na]+ 444.12782 198.2
[M-H]- 420.13132 199.1
[M+NH4]+ 439.17242 199.1
[M+K]+ 460.10176 189.1
[M+H-H2O]+ 404.13586 187.7
[M+HCOO]- 466.13680 207.5
[M+CH3COO]- 480.15245 216.9
[M+Na-2H]- 442.11327 196.6
[M]+ 421.13805 190.2
[M]- 421.13915 190.2
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.