CID 5280132

Schembl1763407

Structural Information

Molecular Formula
C28H24N4O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CC=C(C=C4)C(=O)O)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H24N4O5/c1-17-16-31(26(34)19-5-3-2-4-6-19)13-14-32(17)27(35)25(33)22-15-30-24-21(22)11-12-29-23(24)18-7-9-20(10-8-18)28(36)37/h2-12,15,17,30H,13-14,16H2,1H3,(H,36,37)/t17-/m1/s1
InChIKey
IGEGCGLJMPPGQS-QGZVFWFLSA-N
Compound name
4-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

496.17468 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.18196 215.9
[M+Na]+ 519.16390 219.7
[M-H]- 495.16740 221.8
[M+NH4]+ 514.20850 216.9
[M+K]+ 535.13784 213.3
[M+H-H2O]+ 479.17194 203.6
[M+HCOO]- 541.17288 224.4
[M+CH3COO]- 555.18853 220.7
[M+Na-2H]- 517.14935 211.7
[M]+ 496.17413 213.0
[M]- 496.17523 213.0
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.