PubChemLite - Tantazole a (C24H32N6O2S4)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)[C@@]2(CSC(=N2)[C@@]3(CSC(=N3)[C@@H]4CSC(=N4)[C@@]5(CSC(=N5)C(C)C)C)C)C)C(=O)NC

InChI

InChI=1S/C24H32N6O2S4/c1-12(2)17-28-23(5,10-34-17)20-26-14(8-33-20)18-29-24(6,11-35-18)21-30-22(4,9-36-21)19-27-15(13(3)32-19)16(31)25-7/h12,14H,8-11H2,1-7H3,(H,25,31)/t14-,22-,23-,24-/m0/s1

InChIKey

DQTRTKWROSDCPR-PFPQXOPDSA-N

Compound name

N,5-dimethyl-2-[(4R)-4-methyl-2-[(4S)-4-methyl-2-[(4S)-2-[(4S)-4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxamide

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]+	565.15428	205.6
[M+Na]+	587.13622	217.2
[M-H]-	563.13972	217.0
[M+NH4]+	582.18082	219.2
[M+K]+	603.11016	215.6
[M+H-H2O]+	547.14426	208.4
[M+HCOO]-	609.14520	206.0
[M+CH3COO]-	623.16085	214.3
[M+Na-2H]-	585.12167	200.4
[M]+	564.14645	212.1
[M]-	564.14755	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15428

205.6

[M+Na]+

587.13622

217.2

[M-H]-

563.13972

217.0

[M+NH4]+

582.18082

219.2

[M+K]+

603.11016

215.6

[M+H-H2O]+

547.14426

208.4

[M+HCOO]-

609.14520

206.0

[M+CH3COO]-

623.16085

214.3

[M+Na-2H]-

585.12167

200.4

[M]+

564.14645

212.1

[M]-

564.14755

212.1

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

Tantazole a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe