PubChemLite - 34723-70-1 (C30H34BrN3O5S)

Structural Information

Molecular Formula

SMILES

CC1(C2=C(C=C(C=C2)Br)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC45CC6CC(C4)CC(C6)C5)C

InChI

InChI=1S/C30H34BrN3O5S/c1-29(2)25-8-5-22(31)14-24(25)26(35)34(27(29)36)10-9-18-3-6-23(7-4-18)40(38,39)33-28(37)32-30-15-19-11-20(16-30)13-21(12-19)17-30/h3-8,14,19-21H,9-13,15-17H2,1-2H3,(H2,32,33,37)

InChIKey

LNWLKNMIDTXKSK-UHFFFAOYSA-N

Compound name

1-(1-adamantyl)-3-[4-[2-(7-bromo-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea

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]+	628.14754	218.1
[M+Na]+	650.12948	218.8
[M-H]-	626.13298	217.5
[M+NH4]+	645.17408	230.2
[M+K]+	666.10342	210.5
[M+H-H2O]+	610.13752	213.7
[M+HCOO]-	672.13846	212.1
[M+CH3COO]-	686.15411	221.3
[M+Na-2H]-	648.11493	228.7
[M]+	627.13971	238.2
[M]-	627.14081	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.14754

218.1

[M+Na]+

650.12948

218.8

[M-H]-

626.13298

217.5

[M+NH4]+

645.17408

230.2

[M+K]+

666.10342

210.5

[M+H-H2O]+

610.13752

213.7

[M+HCOO]-

672.13846

212.1

[M+CH3COO]-

686.15411

221.3

[M+Na-2H]-

648.11493

228.7

[M]+

627.13971

238.2

[M]-

627.14081

238.2

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

34723-70-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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