PubChemLite - Schembl12752118 (C33H31N7O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H31N7O5/c1-4-45-33(43)24-14-23(15-34-16-24)27(21-8-6-5-7-9-21)22-10-12-39(13-11-22)32(42)30(41)25-17-35-29-28(25)26(44-3)18-36-31(29)40-19-37-20(2)38-40/h5-9,14-19,35H,4,10-13H2,1-3H3

InChIKey

RLXFTBSBWUDJCA-UHFFFAOYSA-N

Compound name

ethyl 5-[[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]pyridine-3-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]+	606.24593	237.2
[M+Na]+	628.22787	240.2
[M-H]-	604.23137	244.7
[M+NH4]+	623.27247	232.1
[M+K]+	644.20181	233.3
[M+H-H2O]+	588.23591	223.1
[M+HCOO]-	650.23685	243.3
[M+CH3COO]-	664.25250	239.8
[M+Na-2H]-	626.21332	229.7
[M]+	605.23810	237.3
[M]-	605.23920	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.24593

237.2

[M+Na]+

628.22787

240.2

[M-H]-

604.23137

244.7

[M+NH4]+

623.27247

232.1

[M+K]+

644.20181

233.3

[M+H-H2O]+

588.23591

223.1

[M+HCOO]-

650.23685

243.3

[M+CH3COO]-

664.25250

239.8

[M+Na-2H]-

626.21332

229.7

[M]+

605.23810

237.3

[M]-

605.23920

237.3

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

Schembl12752118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe