PubChemLite - Cc-885 (C22H21ClN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)NCC2=CC3=C(C=C2)C(=O)N(C3)C4CCC(=O)NC4=O)Cl

InChI

InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)

InChIKey

DOEVCIHTTTYVCC-UHFFFAOYSA-N

Compound name

1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

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]+	441.13240	204.2
[M+Na]+	463.11434	210.7
[M-H]-	439.11784	210.8
[M+NH4]+	458.15894	213.0
[M+K]+	479.08828	203.5
[M+H-H2O]+	423.12238	194.9
[M+HCOO]-	485.12332	215.5
[M+CH3COO]-	499.13897	231.9
[M+Na-2H]-	461.09979	201.5
[M]+	440.12457	202.5
[M]-	440.12567	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.13240

204.2

[M+Na]+

463.11434

210.7

[M-H]-

439.11784

210.8

[M+NH4]+

458.15894

213.0

[M+K]+

479.08828

203.5

[M+H-H2O]+

423.12238

194.9

[M+HCOO]-

485.12332

215.5

[M+CH3COO]-

499.13897

231.9

[M+Na-2H]-

461.09979

201.5

[M]+

440.12457

202.5

[M]-

440.12567

202.5

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

Cc-885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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