PubChemLite - Schembl1473174 (C28H29N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)C#CC(=C1CCN(CC1)C(=O)C(=O)C2=CNC3=C2C(=CN=C3OC)OC)C4=CC=CC=C4

InChI

InChI=1S/C28H29N3O4/c1-18(2)10-11-21(19-8-6-5-7-9-19)20-12-14-31(15-13-20)28(33)26(32)22-16-29-25-24(22)23(34-3)17-30-27(25)35-4/h5-9,16-18,29H,12-15H2,1-4H3

InChIKey

CFYWTZVPXRUOSP-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(4-methyl-1-phenylpent-2-ynylidene)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]+	472.22310	217.9
[M+Na]+	494.20504	223.7
[M-H]-	470.20854	218.5
[M+NH4]+	489.24964	221.3
[M+K]+	510.17898	214.1
[M+H-H2O]+	454.21308	200.3
[M+HCOO]-	516.21402	222.6
[M+CH3COO]-	530.22967	236.1
[M+Na-2H]-	492.19049	210.4
[M]+	471.21527	210.6
[M]-	471.21637	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.22310

217.9

[M+Na]+

494.20504

223.7

[M-H]-

470.20854

218.5

[M+NH4]+

489.24964

221.3

[M+K]+

510.17898

214.1

[M+H-H2O]+

454.21308

200.3

[M+HCOO]-

516.21402

222.6

[M+CH3COO]-

530.22967

236.1

[M+Na-2H]-

492.19049

210.4

[M]+

471.21527

210.6

[M]-

471.21637

210.7

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

Schembl1473174

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe