PubChemLite - Schembl1473818 (C25H26N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=C1C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4OC)OC)C#N)C)C

InChI

InChI=1S/C25H26N4O4S/c1-13-14(2)34-15(3)20(13)17(10-26)16-6-8-29(9-7-16)25(31)23(30)18-11-27-22-21(18)19(32-4)12-28-24(22)33-5/h11-12,27H,6-9H2,1-5H3

InChIKey

VRNRPBDBHOMBFO-UHFFFAOYSA-N

Compound name

2-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-(2,4,5-trimethylthiophen-3-yl)acetonitrile

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]+	479.17476	220.2
[M+Na]+	501.15670	229.4
[M-H]-	477.16020	224.5
[M+NH4]+	496.20130	227.3
[M+K]+	517.13064	222.0
[M+H-H2O]+	461.16474	205.6
[M+HCOO]-	523.16568	225.7
[M+CH3COO]-	537.18133	241.4
[M+Na-2H]-	499.14215	210.7
[M]+	478.16693	218.8
[M]-	478.16803	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17476

220.2

[M+Na]+

501.15670

229.4

[M-H]-

477.16020

224.5

[M+NH4]+

496.20130

227.3

[M+K]+

517.13064

222.0

[M+H-H2O]+

461.16474

205.6

[M+HCOO]-

523.16568

225.7

[M+CH3COO]-

537.18133

241.4

[M+Na-2H]-

499.14215

210.7

[M]+

478.16693

218.8

[M]-

478.16803

218.8

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

Schembl1473818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe