PubChemLite - Thiangazole (C26H29N5O2S3)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)[C@@]2(CSC(=N2)[C@@]3(CSC(=N3)[C@@]4(CSC(=N4)/C=C/C5=CC=CC=C5)C)C)C)C(=O)NC

InChI

InChI=1S/C26H29N5O2S3/c1-16-19(20(32)27-5)28-21(33-16)24(2)13-35-23(30-24)26(4)15-36-22(31-26)25(3)14-34-18(29-25)12-11-17-9-7-6-8-10-17/h6-12H,13-15H2,1-5H3,(H,27,32)/b12-11+/t24-,25-,26-/m0/s1

InChIKey

IPNBHSCJCMEBFX-WMXIMKIMSA-N

Compound name

N,5-dimethyl-2-[(4R)-4-methyl-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-[(E)-2-phenylethenyl]-5H-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]+	540.15558	210.5
[M+Na]+	562.13752	221.9
[M-H]-	538.14102	223.3
[M+NH4]+	557.18212	224.2
[M+K]+	578.11146	217.9
[M+H-H2O]+	522.14556	208.6
[M+HCOO]-	584.14650	216.8
[M+CH3COO]-	598.16215	219.7
[M+Na-2H]-	560.12297	206.0
[M]+	539.14775	217.1
[M]-	539.14885	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.15558

210.5

[M+Na]+

562.13752

221.9

[M-H]-

538.14102

223.3

[M+NH4]+

557.18212

224.2

[M+K]+

578.11146

217.9

[M+H-H2O]+

522.14556

208.6

[M+HCOO]-

584.14650

216.8

[M+CH3COO]-

598.16215

219.7

[M+Na-2H]-

560.12297

206.0

[M]+

539.14775

217.1

[M]-

539.14885

217.1

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

Thiangazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe