PubChemLite - Schembl29885290 (C18H24N4S4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=N[C@@](CS1)(C)C2=N[C@](CS2)(C)C3=N[C@](CS3)(C)C4=NC=CS4

InChI

InChI=1S/C18H24N4S4/c1-11(2)12-20-17(4,8-24-12)14-22-18(5,10-26-14)15-21-16(3,9-25-15)13-19-6-7-23-13/h6-7,11H,8-10H2,1-5H3/t16-,17+,18-/m0/s1

InChIKey

AAZNLXXTBVTBKQ-KSZLIROESA-N

Compound name

(4S)-4-methyl-2-[(4R)-4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl]-4-[(4S)-4-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-thiazol-2-yl]-5H-1,3-thiazole

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]+	425.09566	182.2
[M+Na]+	447.07760	195.4
[M-H]-	423.08110	190.3
[M+NH4]+	442.12220	201.5
[M+K]+	463.05154	191.4
[M+H-H2O]+	407.08564	181.5
[M+HCOO]-	469.08658	183.3
[M+CH3COO]-	483.10223	192.5
[M+Na-2H]-	445.06305	178.5
[M]+	424.08783	185.9
[M]-	424.08893	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.09566

182.2

[M+Na]+

447.07760

195.4

[M-H]-

423.08110

190.3

[M+NH4]+

442.12220

201.5

[M+K]+

463.05154

191.4

[M+H-H2O]+

407.08564

181.5

[M+HCOO]-

469.08658

183.3

[M+CH3COO]-

483.10223

192.5

[M+Na-2H]-

445.06305

178.5

[M]+

424.08783

185.9

[M]-

424.08893

185.9

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

Schembl29885290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe