PubChemLite - N-[(5r,14r)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,17,19-hexaen-19-yl]-n-methylmethanesulfonamide (C24H33N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC2=CC(=CC=C2)C[C@@](C(=O)OCC3=CC(=NC(=C3)N(C)S(=O)(=O)C)CC1)(C)N

InChI

InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1

InChIKey

QWDOKZPZLWNULU-MZNJEOGPSA-N

Compound name

N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.17,11]docosa-1(21),7,9,11(22),17,19-hexaen-19-yl]-N-methylmethanesulfonamide

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]+	460.22646	208.6
[M+Na]+	482.20840	213.9
[M-H]-	458.21190	209.3
[M+NH4]+	477.25300	217.0
[M+K]+	498.18234	212.7
[M+H-H2O]+	442.21644	205.1
[M+HCOO]-	504.21738	215.4
[M+CH3COO]-	518.23303	233.5
[M+Na-2H]-	480.19385	212.6
[M]+	459.21863	208.2
[M]-	459.21973	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.22646

208.6

[M+Na]+

482.20840

213.9

[M-H]-

458.21190

209.3

[M+NH4]+

477.25300

217.0

[M+K]+

498.18234

212.7

[M+H-H2O]+

442.21644

205.1

[M+HCOO]-

504.21738

215.4

[M+CH3COO]-

518.23303

233.5

[M+Na-2H]-

480.19385

212.6

[M]+

459.21863

208.2

[M]-

459.21973

208.2

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

N-[(5r,14r)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,17,19-hexaen-19-yl]-n-methylmethanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe