PubChemLite - Piperidine, 1-[2-(4,7-dimethoxy-1h-pyrrolo[2,3-c]pyridin-3-yl)-1,2-dioxoethyl]-4-(5-trifluoromethyl-1,3,4-oxadiazol-2-ylphenylmethylene)- (C26H22F3N5O5)

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)C(F)(F)F)CC3)OC

InChI

InChI=1S/C26H22F3N5O5/c1-37-17-13-31-23(38-2)20-19(17)16(12-30-20)21(35)24(36)34-10-8-15(9-11-34)18(14-6-4-3-5-7-14)22-32-33-25(39-22)26(27,28)29/h3-7,12-13,30H,8-11H2,1-2H3

InChIKey

VHZRYKMIIRKGQG-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methylidene]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]+	542.16458	221.9
[M+Na]+	564.14652	227.8
[M-H]-	540.15002	226.0
[M+NH4]+	559.19112	221.6
[M+K]+	580.12046	222.6
[M+H-H2O]+	524.15456	208.4
[M+HCOO]-	586.15550	227.5
[M+CH3COO]-	600.17115	226.5
[M+Na-2H]-	562.13197	216.5
[M]+	541.15675	220.2
[M]-	541.15785	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.16458

221.9

[M+Na]+

564.14652

227.8

[M-H]-

540.15002

226.0

[M+NH4]+

559.19112

221.6

[M+K]+

580.12046

222.6

[M+H-H2O]+

524.15456

208.4

[M+HCOO]-

586.15550

227.5

[M+CH3COO]-

600.17115

226.5

[M+Na-2H]-

562.13197

216.5

[M]+

541.15675

220.2

[M]-

541.15785

220.2

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

Piperidine, 1-[2-(4,7-dimethoxy-1h-pyrrolo[2,3-c]pyridin-3-yl)-1,2-dioxoethyl]-4-(5-trifluoromethyl-1,3,4-oxadiazol-2-ylphenylmethylene)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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