PubChemLite - Schembl1473210 (C28H26N8O4)

Structural Information

Molecular Formula

SMILES

CC1=CN(N=N1)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/c1-16-15-36(34-31-16)26-24-23(21(39-3)14-30-26)20(13-29-24)25(37)28(38)35-11-9-19(10-12-35)22(18-7-5-4-6-8-18)27-33-32-17(2)40-27/h4-8,13-15,29H,9-12H2,1-3H3

InChIKey

HZWIULQZEVUTNU-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(4-methyltriazol-1-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	220.1
[M+Na]+	561.19692	226.9
[M-H]-	537.20042	229.1
[M+NH4]+	556.24152	217.8
[M+K]+	577.17086	220.9
[M+H-H2O]+	521.20496	208.0
[M+HCOO]-	583.20590	228.9
[M+CH3COO]-	597.22155	225.4
[M+Na-2H]-	559.18237	212.2
[M]+	538.20715	222.4
[M]-	538.20825	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21498

220.1

[M+Na]+

561.19692

226.9

[M-H]-

537.20042

229.1

[M+NH4]+

556.24152

217.8

[M+K]+

577.17086

220.9

[M+H-H2O]+

521.20496

208.0

[M+HCOO]-

583.20590

228.9

[M+CH3COO]-

597.22155

225.4

[M+Na-2H]-

559.18237

212.2

[M]+

538.20715

222.4

[M]-

538.20825

222.4

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

Schembl1473210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe