PubChemLite - Tert-butyl 3-({5-[(2,4,6-triisopropylbenzoyl)amino]-1,3,4-thiadiazol-2-yl}amino)propanoate (C25H38N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCC(=O)OC(C)(C)C)C(C)C

InChI

InChI=1S/C25H38N4O3S/c1-14(2)17-12-18(15(3)4)21(19(13-17)16(5)6)22(31)27-24-29-28-23(33-24)26-11-10-20(30)32-25(7,8)9/h12-16H,10-11H2,1-9H3,(H,26,28)(H,27,29,31)

InChIKey

QQMLUBOFIBCBPS-UHFFFAOYSA-N

Compound name

tert-butyl 3-[[5-[[2,4,6-tri(propan-2-yl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]amino]propanoate

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]+	475.27373	219.1
[M+Na]+	497.25567	221.7
[M-H]-	473.25917	223.1
[M+NH4]+	492.30027	226.5
[M+K]+	513.22961	218.7
[M+H-H2O]+	457.26371	210.5
[M+HCOO]-	519.26465	229.3
[M+CH3COO]-	533.28030	245.2
[M+Na-2H]-	495.24112	211.9
[M]+	474.26590	225.5
[M]-	474.26700	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.27373

219.1

[M+Na]+

497.25567

221.7

[M-H]-

473.25917

223.1

[M+NH4]+

492.30027

226.5

[M+K]+

513.22961

218.7

[M+H-H2O]+

457.26371

210.5

[M+HCOO]-

519.26465

229.3

[M+CH3COO]-

533.28030

245.2

[M+Na-2H]-

495.24112

211.9

[M]+

474.26590

225.5

[M]-

474.26700

225.5

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

Tert-butyl 3-({5-[(2,4,6-triisopropylbenzoyl)amino]-1,3,4-thiadiazol-2-yl}amino)propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe