PubChemLite - Tantazole b (C25H34N6O2S4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H34N6O2S4/c1-13(2)17-28-23(5,10-34-17)19-30-25(7,12-36-19)21-31-24(6,11-37-21)20-29-22(4,9-35-20)18-27-15(14(3)33-18)16(32)26-8/h13H,9-12H2,1-8H3,(H,26,32)/t22-,23+,24-,25-/m0/s1

InChIKey

QQRRYMHITBHPAI-NDBXHCKUSA-N

Compound name

N,5-dimethyl-2-[(4R)-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]-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]+	579.16988	202.3
[M+Na]+	601.15182	214.0
[M-H]-	577.15532	213.2
[M+NH4]+	596.19642	217.0
[M+K]+	617.12576	212.7
[M+H-H2O]+	561.15986	205.6
[M+HCOO]-	623.16080	202.6
[M+CH3COO]-	637.17645	211.1
[M+Na-2H]-	599.13727	199.6
[M]+	578.16205	209.8
[M]-	578.16315	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.16988

202.3

[M+Na]+

601.15182

214.0

[M-H]-

577.15532

213.2

[M+NH4]+

596.19642

217.0

[M+K]+

617.12576

212.7

[M+H-H2O]+

561.15986

205.6

[M+HCOO]-

623.16080

202.6

[M+CH3COO]-

637.17645

211.1

[M+Na-2H]-

599.13727

199.6

[M]+

578.16205

209.8

[M]-

578.16315

209.8

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

Tantazole b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe