PubChemLite - 34723-64-3 (C30H35N3O5S)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC45CC6CC(C4)CC(C6)C5)C

InChI

InChI=1S/C30H35N3O5S/c1-29(2)25-6-4-3-5-24(25)26(34)33(27(29)35)12-11-19-7-9-23(10-8-19)39(37,38)32-28(36)31-30-16-20-13-21(17-30)15-22(14-20)18-30/h3-10,20-22H,11-18H2,1-2H3,(H2,31,32,36)

InChIKey

DFPHYHZONKFVCP-UHFFFAOYSA-N

Compound name

1-(1-adamantyl)-3-[4-[2-(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]+	550.23702	215.9
[M+Na]+	572.21896	214.3
[M-H]-	548.22246	212.9
[M+NH4]+	567.26356	227.3
[M+K]+	588.19290	211.2
[M+H-H2O]+	532.22700	204.5
[M+HCOO]-	594.22794	210.9
[M+CH3COO]-	608.24359	217.4
[M+Na-2H]-	570.20441	226.5
[M]+	549.22919	218.8
[M]-	549.23029	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.23702

215.9

[M+Na]+

572.21896

214.3

[M-H]-

548.22246

212.9

[M+NH4]+

567.26356

227.3

[M+K]+

588.19290

211.2

[M+H-H2O]+

532.22700

204.5

[M+HCOO]-

594.22794

210.9

[M+CH3COO]-

608.24359

217.4

[M+Na-2H]-

570.20441

226.5

[M]+

549.22919

218.8

[M]-

549.23029

218.8

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

34723-64-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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