PubChemLite - Schembl1474057 (C27H27N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27N3O5/c1-33-15-7-10-20(18-8-5-4-6-9-18)19-11-13-30(14-12-19)27(32)25(31)21-16-28-24-23(21)22(34-2)17-29-26(24)35-3/h4-6,8-9,16-17,28H,11-15H2,1-3H3

InChIKey

LNLAQPBCUHPMEN-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(4-methoxy-1-phenylbut-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]+	474.20235	215.6
[M+Na]+	496.18429	221.8
[M-H]-	472.18779	216.3
[M+NH4]+	491.22889	218.9
[M+K]+	512.15823	212.7
[M+H-H2O]+	456.19233	197.8
[M+HCOO]-	518.19327	221.7
[M+CH3COO]-	532.20892	234.6
[M+Na-2H]-	494.16974	209.8
[M]+	473.19452	209.8
[M]-	473.19562	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.20235

215.6

[M+Na]+

496.18429

221.8

[M-H]-

472.18779

216.3

[M+NH4]+

491.22889

218.9

[M+K]+

512.15823

212.7

[M+H-H2O]+

456.19233

197.8

[M+HCOO]-

518.19327

221.7

[M+CH3COO]-

532.20892

234.6

[M+Na-2H]-

494.16974

209.8

[M]+

473.19452

209.8

[M]-

473.19562

209.8

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

Schembl1474057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe