PubChemLite - Schembl1473030 (C28H26N8O4)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=NN=C(O6)C)CC4)OC

InChI

InChI=1S/C28H26N8O4/c1-15-31-26(34-32-15)24-23-22(20(39-3)14-30-24)19(13-29-23)25(37)28(38)36-11-9-18(10-12-36)21(17-7-5-4-6-8-17)27-35-33-16(2)40-27/h4-8,13-14,29H,9-12H2,1-3H3,(H,31,32,34)

InChIKey

MUVLZNNIDOIXHT-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-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]+	539.21498	219.5
[M+Na]+	561.19692	226.0
[M-H]-	537.20042	227.6
[M+NH4]+	556.24152	216.7
[M+K]+	577.17086	219.4
[M+H-H2O]+	521.20496	207.9
[M+HCOO]-	583.20590	227.0
[M+CH3COO]-	597.22155	224.3
[M+Na-2H]-	559.18237	211.5
[M]+	538.20715	220.4
[M]-	538.20825	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21498

219.5

[M+Na]+

561.19692

226.0

[M-H]-

537.20042

227.6

[M+NH4]+

556.24152

216.7

[M+K]+

577.17086

219.4

[M+H-H2O]+

521.20496

207.9

[M+HCOO]-

583.20590

227.0

[M+CH3COO]-

597.22155

224.3

[M+Na-2H]-

559.18237

211.5

[M]+

538.20715

220.4

[M]-

538.20825

220.4

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

Schembl1473030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe