PubChemLite - Schembl1473734 (C29H26N8O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=NN=C(O5)C6CC6)CC3)N7C=CN=N7

InChI

InChI=1S/C29H26N8O4/c1-40-21-16-31-26(37-14-11-32-35-37)24-23(21)20(15-30-24)25(38)29(39)36-12-9-18(10-13-36)22(17-5-3-2-4-6-17)28-34-33-27(41-28)19-7-8-19/h2-6,11,14-16,19,30H,7-10,12-13H2,1H3

InChIKey

JUHHPDDFJCMMRT-UHFFFAOYSA-N

Compound name

1-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

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]+	551.21498	228.5
[M+Na]+	573.19692	235.9
[M-H]-	549.20042	238.9
[M+NH4]+	568.24152	221.6
[M+K]+	589.17086	227.5
[M+H-H2O]+	533.20496	218.0
[M+HCOO]-	595.20590	237.8
[M+CH3COO]-	609.22155	232.6
[M+Na-2H]-	571.18237	220.0
[M]+	550.20715	230.9
[M]-	550.20825	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.21498

228.5

[M+Na]+

573.19692

235.9

[M-H]-

549.20042

238.9

[M+NH4]+

568.24152

221.6

[M+K]+

589.17086

227.5

[M+H-H2O]+

533.20496

218.0

[M+HCOO]-

595.20590

237.8

[M+CH3COO]-

609.22155

232.6

[M+Na-2H]-

571.18237

220.0

[M]+

550.20715

230.9

[M]-

550.20825

230.9

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

Schembl1473734

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe