PubChemLite - Schembl1473423 (C28H26N8O4)

Structural Information

Molecular Formula

SMILES

CCC1=NN=C(O1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CN=N5)OC)C6=CC=CC=C6

InChI

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

InChIKey

AUMKMOOBTTUYLY-UHFFFAOYSA-N

Compound name

1-[4-[(5-ethyl-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]+	539.21498	218.0
[M+Na]+	561.19692	224.0
[M-H]-	537.20042	226.7
[M+NH4]+	556.24152	215.5
[M+K]+	577.17086	218.1
[M+H-H2O]+	521.20496	205.6
[M+HCOO]-	583.20590	226.8
[M+CH3COO]-	597.22155	223.1
[M+Na-2H]-	559.18237	210.9
[M]+	538.20715	219.9
[M]-	538.20825	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21498

218.0

[M+Na]+

561.19692

224.0

[M-H]-

537.20042

226.7

[M+NH4]+

556.24152

215.5

[M+K]+

577.17086

218.1

[M+H-H2O]+

521.20496

205.6

[M+HCOO]-

583.20590

226.8

[M+CH3COO]-

597.22155

223.1

[M+Na-2H]-

559.18237

210.9

[M]+

538.20715

219.9

[M]-

538.20825

219.9

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

Schembl1473423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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