PubChemLite - Schembl12751950 (C31H30N8O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=NN1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC(=N5)C)OC)C6=CC=CC=C6

InChI

InChI=1S/C31H30N8O5/c1-4-44-31(42)23-14-22(35-36-23)25(19-8-6-5-7-9-19)20-10-12-38(13-11-20)30(41)28(40)21-15-32-27-26(21)24(43-3)16-33-29(27)39-17-34-18(2)37-39/h5-9,14-17,32H,4,10-13H2,1-3H3,(H,35,36)

InChIKey

GJKMUCRXHLMXDH-UHFFFAOYSA-N

Compound name

ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate

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]+	595.24118	228.8
[M+Na]+	617.22312	232.8
[M-H]-	593.22662	236.2
[M+NH4]+	612.26772	224.8
[M+K]+	633.19706	226.4
[M+H-H2O]+	577.23116	216.9
[M+HCOO]-	639.23210	235.7
[M+CH3COO]-	653.24775	232.2
[M+Na-2H]-	615.20857	220.0
[M]+	594.23335	230.0
[M]-	594.23445	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.24118

228.8

[M+Na]+

617.22312

232.8

[M-H]-

593.22662

236.2

[M+NH4]+

612.26772

224.8

[M+K]+

633.19706

226.4

[M+H-H2O]+

577.23116

216.9

[M+HCOO]-

639.23210

235.7

[M+CH3COO]-

653.24775

232.2

[M+Na-2H]-

615.20857

220.0

[M]+

594.23335

230.0

[M]-

594.23445

230.0

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

Schembl12751950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe