CID 507756

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-oxido-4-propylsulfanyl-1h-pyrrolo[2,3-b]pyridin-7-ium-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C24H26N4O4S
SMILES
CCCSC1=C2C(=CN=C2N(C=C1)O)C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H26N4O4S/c1-3-13-33-19-9-10-28(32)22-20(19)18(14-25-22)21(29)24(31)27-12-11-26(15-16(27)2)23(30)17-7-5-4-6-8-17/h4-10,14,16,32H,3,11-13,15H2,1-2H3/t16-/m1/s1
InChIKey
BNRDRESGARHAHB-MRXNPFEDSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-propylsulfanylpyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.16748 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.17476 211.3
[M+Na]+ 489.15670 216.5
[M-H]- 465.16020 215.0
[M+NH4]+ 484.20130 216.3
[M+K]+ 505.13064 210.5
[M+H-H2O]+ 449.16474 201.5
[M+HCOO]- 511.16568 216.6
[M+CH3COO]- 525.18133 231.6
[M+Na-2H]- 487.14215 205.4
[M]+ 466.16693 212.8
[M]- 466.16803 212.8
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.