CID 15958877

1-[(3r)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[4-methoxy-7-[3-(2-pyridylmethylamino)-1,2,4-triazol-1-yl]-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C30H29N9O4
SMILES
C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC(=N5)NCC6=CC=CC=N6)OC
InChI
InChI=1S/C30H29N9O4/c1-19-17-37(12-13-38(19)28(41)20-8-4-3-5-9-20)29(42)26(40)22-15-32-25-24(22)23(43-2)16-33-27(25)39-18-35-30(36-39)34-14-21-10-6-7-11-31-21/h3-11,15-16,18-19,32H,12-14,17H2,1-2H3,(H,34,36)/t19-/m1/s1
InChIKey
RXZVGXPLLWEZIV-LJQANCHMSA-N
Compound name
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.23425 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.24153 228.8
[M+Na]+ 602.22347 232.7
[M-H]- 578.22697 235.7
[M+NH4]+ 597.26807 223.5
[M+K]+ 618.19741 224.9
[M+H-H2O]+ 562.23151 214.5
[M+HCOO]- 624.23245 236.3
[M+CH3COO]- 638.24810 231.8
[M+Na-2H]- 600.20892 224.8
[M]+ 579.23370 228.1
[M]- 579.23480 228.1
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.