PubChemLite - Mirabazole b (C19H26N4S4)

Structural Information

Molecular Formula

SMILES

CC1=CSC(=N1)[C@@]2(CSC(=N2)[C@@]3(CSC(=N3)[C@]4(CSC(=N4)C(C)C)C)C)C

InChI

InChI=1S/C19H26N4S4/c1-11(2)13-21-18(5,8-25-13)15-23-19(6,10-27-15)16-22-17(4,9-26-16)14-20-12(3)7-24-14/h7,11H,8-10H2,1-6H3/t17-,18+,19-/m0/s1

InChIKey

GNDQYOUFXKOCAJ-OTWHNJEPSA-N

Compound name

4-methyl-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-[(4R)-4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-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]+	439.11131	184.4
[M+Na]+	461.09325	197.7
[M-H]-	437.09675	192.6
[M+NH4]+	456.13785	203.4
[M+K]+	477.06719	193.4
[M+H-H2O]+	421.10129	184.0
[M+HCOO]-	483.10223	185.2
[M+CH3COO]-	497.11788	194.6
[M+Na-2H]-	459.07870	180.1
[M]+	438.10348	188.8
[M]-	438.10458	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.11131

184.4

[M+Na]+

461.09325

197.7

[M-H]-

437.09675

192.6

[M+NH4]+

456.13785

203.4

[M+K]+

477.06719

193.4

[M+H-H2O]+

421.10129

184.0

[M+HCOO]-

483.10223

185.2

[M+CH3COO]-

497.11788

194.6

[M+Na-2H]-

459.07870

180.1

[M]+

438.10348

188.8

[M]-

438.10458

188.8

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

Mirabazole b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe