PubChemLite - Schembl12751773 (C23H21ClN4O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C(=O)N)CC3)Cl

InChI

InChI=1S/C23H21ClN4O4/c1-32-16-12-27-21(24)19-18(16)15(11-26-19)20(29)23(31)28-9-7-14(8-10-28)17(22(25)30)13-5-3-2-4-6-13/h2-6,11-12,26H,7-10H2,1H3,(H2,25,30)

InChIKey

CLIQFTHPXYUEBV-UHFFFAOYSA-N

Compound name

2-[1-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetamide

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]+	453.13240	203.5
[M+Na]+	475.11434	208.7
[M-H]-	451.11784	208.4
[M+NH4]+	470.15894	209.6
[M+K]+	491.08828	202.1
[M+H-H2O]+	435.12238	193.5
[M+HCOO]-	497.12332	211.6
[M+CH3COO]-	511.13897	229.7
[M+Na-2H]-	473.09979	199.8
[M]+	452.12457	202.3
[M]-	452.12567	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13240

203.5

[M+Na]+

475.11434

208.7

[M-H]-

451.11784

208.4

[M+NH4]+

470.15894

209.6

[M+K]+

491.08828

202.1

[M+H-H2O]+

435.12238

193.5

[M+HCOO]-

497.12332

211.6

[M+CH3COO]-

511.13897

229.7

[M+Na-2H]-

473.09979

199.8

[M]+

452.12457

202.3

[M]-

452.12567

202.3

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

Schembl12751773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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