PubChemLite - Schembl7482270 (C26H32N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCC3=CC4=C(C=C3)OCO4)C(C)C

InChI

InChI=1S/C26H32N4O3S/c1-14(2)18-10-19(15(3)4)23(20(11-18)16(5)6)24(31)28-26-30-29-25(34-26)27-12-17-7-8-21-22(9-17)33-13-32-21/h7-11,14-16H,12-13H2,1-6H3,(H,27,29)(H,28,30,31)

InChIKey

MLHRTHDEXHAASM-UHFFFAOYSA-N

Compound name

N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

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]+	481.22678	221.3
[M+Na]+	503.20872	226.0
[M-H]-	479.21222	231.3
[M+NH4]+	498.25332	228.3
[M+K]+	519.18266	223.9
[M+H-H2O]+	463.21676	213.5
[M+HCOO]-	525.21770	232.6
[M+CH3COO]-	539.23335	244.7
[M+Na-2H]-	501.19417	215.0
[M]+	480.21895	227.5
[M]-	480.22005	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.22678

221.3

[M+Na]+

503.20872

226.0

[M-H]-

479.21222

231.3

[M+NH4]+

498.25332

228.3

[M+K]+

519.18266

223.9

[M+H-H2O]+

463.21676

213.5

[M+HCOO]-

525.21770

232.6

[M+CH3COO]-

539.23335

244.7

[M+Na-2H]-

501.19417

215.0

[M]+

480.21895

227.5

[M]-

480.22005

227.5

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

Schembl7482270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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