CID 507788

Schembl6435774

Structural Information

Molecular Formula
C22H22N4O4
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)17-12-24-18-16(17)8-9-23-20(18)30-2/h3-9,12,14,24H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKey
XYYNHXJWNCGBRG-CQSZACIVSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

406.1641 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17138 196.4
[M+Na]+ 429.15332 202.2
[M-H]- 405.15682 200.6
[M+NH4]+ 424.19792 202.7
[M+K]+ 445.12726 196.7
[M+H-H2O]+ 389.16136 185.1
[M+HCOO]- 451.16230 208.2
[M+CH3COO]- 465.17795 203.6
[M+Na-2H]- 427.13877 194.5
[M]+ 406.16355 195.5
[M]- 406.16465 195.5
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

patents stripe