PubChemLite - Litronesib (C23H37N5O4S2)

Structural Information

Molecular Formula

SMILES

CCNCCS(=O)(=O)NC[C@@]1(N(N=C(S1)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)C2=CC=CC=C2

InChI

InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1

InChIKey

YVAFBXLHPINSIK-QHCPKHFHSA-N

Compound name

N-[(5R)-4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

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]+	512.23598	220.1
[M+Na]+	534.21792	221.9
[M-H]-	510.22142	222.3
[M+NH4]+	529.26252	227.2
[M+K]+	550.19186	217.7
[M+H-H2O]+	494.22596	213.3
[M+HCOO]-	556.22690	225.6
[M+CH3COO]-	570.24255	243.1
[M+Na-2H]-	532.20337	223.3
[M]+	511.22815	224.2
[M]-	511.22925	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.23598

220.1

[M+Na]+

534.21792

221.9

[M-H]-

510.22142

222.3

[M+NH4]+

529.26252

227.2

[M+K]+

550.19186

217.7

[M+H-H2O]+

494.22596

213.3

[M+HCOO]-

556.22690

225.6

[M+CH3COO]-

570.24255

243.1

[M+Na-2H]-

532.20337

223.3

[M]+

511.22815

224.2

[M]-

511.22925

224.2

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

Litronesib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe