PubChemLite - 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1h-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]-2,2-dimethyl-4-oxo-butanoic acid (C31H32N6O8)

Structural Information

Molecular Formula

SMILES

CC(C)(CC(=O)OCC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC)C(=O)O

InChI

InChI=1S/C31H32N6O8/c1-31(2,30(42)43)15-23(38)45-18-20-9-10-37(34-20)27-25-24(22(44-3)17-33-27)21(16-32-25)26(39)29(41)36-13-11-35(12-14-36)28(40)19-7-5-4-6-8-19/h4-10,16-17,32H,11-15,18H2,1-3H3,(H,42,43)

InChIKey

YEKNRLPOTTVYKA-UHFFFAOYSA-N

Compound name

4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]-2,2-dimethyl-4-oxobutanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	617.23543	234.3
[M+Na]+	639.21737	235.0
[M-H]-	615.22087	239.1
[M+NH4]+	634.26197	229.5
[M+K]+	655.19131	232.5
[M+H-H2O]+	599.22541	223.6
[M+HCOO]-	661.22635	238.4
[M+CH3COO]-	675.24200	256.2
[M+Na-2H]-	637.20282	228.5
[M]+	616.22760	236.5
[M]-	616.22870	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.23543

234.3

[M+Na]+

639.21737

235.0

[M-H]-

615.22087

239.1

[M+NH4]+

634.26197

229.5

[M+K]+

655.19131

232.5

[M+H-H2O]+

599.22541

223.6

[M+HCOO]-

661.22635

238.4

[M+CH3COO]-

675.24200

256.2

[M+Na-2H]-

637.20282

228.5

[M]+

616.22760

236.5

[M]-

616.22870

236.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1h-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]-2,2-dimethyl-4-oxo-butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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