PubChemLite - Schembl1473267 (C28H31N3O4Si)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#C[Si](C)(C)C)C4=CC=CC=C4)CC3)OC

InChI

InChI=1S/C28H31N3O4Si/c1-34-23-18-30-27(35-2)25-24(23)22(17-29-25)26(32)28(33)31-14-11-20(12-15-31)21(13-16-36(3,4)5)19-9-7-6-8-10-19/h6-10,17-18,29H,11-12,14-15H2,1-5H3

InChIKey

UGVLJPNYUPKHLI-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyl-3-trimethylsilylprop-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]+	502.21565	226.2
[M+Na]+	524.19759	232.0
[M-H]-	500.20109	226.8
[M+NH4]+	519.24219	229.2
[M+K]+	540.17153	222.6
[M+H-H2O]+	484.20563	208.8
[M+HCOO]-	546.20657	229.9
[M+CH3COO]-	560.22222	238.3
[M+Na-2H]-	522.18304	220.0
[M]+	501.20782	219.3
[M]-	501.20892	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.21565

226.2

[M+Na]+

524.19759

232.0

[M-H]-

500.20109

226.8

[M+NH4]+

519.24219

229.2

[M+K]+

540.17153

222.6

[M+H-H2O]+

484.20563

208.8

[M+HCOO]-

546.20657

229.9

[M+CH3COO]-

560.22222

238.3

[M+Na-2H]-

522.18304

220.0

[M]+

501.20782

219.3

[M]-

501.20892

219.3

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

Schembl1473267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe