CID 15958832

2-oxiranecarboxylic acid, 3-[[[6-[3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-methoxy-1h-pyrrolo[2,3-c]pyridin-7-yl]-2-pyridinyl]amino]carbonyl]-

Structural Information

Molecular Formula
C30H26N6O8
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=NC(=CC=C5)NC(=O)C6C(O6)C(=O)O
InChI
InChI=1S/C30H26N6O8/c1-43-19-15-32-22(18-8-5-9-20(33-18)34-27(38)25-26(44-25)30(41)42)23-21(19)17(14-31-23)24(37)29(40)36-12-10-35(11-13-36)28(39)16-6-3-2-4-7-16/h2-9,14-15,25-26,31H,10-13H2,1H3,(H,41,42)(H,33,34,38)
InChIKey
ABHGTMKYXQJVEO-UHFFFAOYSA-N
Compound name
3-[[6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyridin-2-yl]carbamoyl]oxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.1812 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.18848 234.7
[M+Na]+ 621.17042 238.4
[M-H]- 597.17392 243.1
[M+NH4]+ 616.21502 224.7
[M+K]+ 637.14436 233.3
[M+H-H2O]+ 581.17846 224.2
[M+HCOO]- 643.17940 242.0
[M+CH3COO]- 657.19505 237.3
[M+Na-2H]- 619.15587 230.4
[M]+ 598.18065 237.3
[M]- 598.18175 237.3
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.