PubChemLite - Schembl1474038 (C26H25N5O5)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4OC)OC)C5=CC=CC=C5

InChI

InChI=1S/C26H25N5O5/c1-15-29-30-24(36-15)20(16-7-5-4-6-8-16)17-9-11-31(12-10-17)26(33)23(32)18-13-27-22-21(18)19(34-2)14-28-25(22)35-3/h4-8,13-14,27H,9-12H2,1-3H3

InChIKey

OSSQHHAPYLJQRN-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-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]+	488.19286	213.8
[M+Na]+	510.17480	219.1
[M-H]-	486.17830	221.3
[M+NH4]+	505.21940	215.5
[M+K]+	526.14874	214.7
[M+H-H2O]+	470.18284	202.1
[M+HCOO]-	532.18378	224.0
[M+CH3COO]-	546.19943	219.9
[M+Na-2H]-	508.16025	208.4
[M]+	487.18503	215.2
[M]-	487.18613	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.19286

213.8

[M+Na]+

510.17480

219.1

[M-H]-

486.17830

221.3

[M+NH4]+

505.21940

215.5

[M+K]+

526.14874

214.7

[M+H-H2O]+

470.18284

202.1

[M+HCOO]-

532.18378

224.0

[M+CH3COO]-

546.19943

219.9

[M+Na-2H]-

508.16025

208.4

[M]+

487.18503

215.2

[M]-

487.18613

215.2

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

Schembl1474038

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe