PubChemLite - Schembl12752437 (C28H27N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CSC(=C1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4OC)OC)C5=CC=CC=C5

InChI

InChI=1S/C28H27N3O4S/c1-17-13-22(36-16-17)23(18-7-5-4-6-8-18)19-9-11-31(12-10-19)28(33)26(32)20-14-29-25-24(20)21(34-2)15-30-27(25)35-3/h4-8,13-16,29H,9-12H2,1-3H3

InChIKey

UZOZUUAMNGZEIL-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(4-methylthiophen-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]+	502.17952	220.3
[M+Na]+	524.16146	225.8
[M-H]-	500.16496	229.5
[M+NH4]+	519.20606	226.8
[M+K]+	540.13540	219.7
[M+H-H2O]+	484.16950	211.3
[M+HCOO]-	546.17044	229.3
[M+CH3COO]-	560.18609	226.9
[M+Na-2H]-	522.14691	212.7
[M]+	501.17169	222.7
[M]-	501.17279	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.17952

220.3

[M+Na]+

524.16146

225.8

[M-H]-

500.16496

229.5

[M+NH4]+

519.20606

226.8

[M+K]+

540.13540

219.7

[M+H-H2O]+

484.16950

211.3

[M+HCOO]-

546.17044

229.3

[M+CH3COO]-

560.18609

226.9

[M+Na-2H]-

522.14691

212.7

[M]+

501.17169

222.7

[M]-

501.17279

222.7

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

Schembl12752437

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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