CID 507753

Schembl13387887

Structural Information

Molecular Formula
C21H19N5O6
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN=C3C2=C(C=CN3O)[N+](=O)[O-])C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H19N5O6/c1-13-12-23(20(28)14-5-3-2-4-6-14)9-10-24(13)21(29)18(27)15-11-22-19-17(15)16(26(31)32)7-8-25(19)30/h2-8,11,13,30H,9-10,12H2,1H3/t13-/m1/s1
InChIKey
SDQDEONBYMWYNS-CYBMUJFWSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

437.13354 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.14082 197.8
[M+Na]+ 460.12276 201.0
[M-H]- 436.12626 202.2
[M+NH4]+ 455.16736 201.6
[M+K]+ 476.09670 192.9
[M+H-H2O]+ 420.13080 191.2
[M+HCOO]- 482.13174 209.4
[M+CH3COO]- 496.14739 220.7
[M+Na-2H]- 458.10821 198.6
[M]+ 437.13299 193.7
[M]- 437.13409 193.7
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.