CID 14863198

Didehydromirabazole a

Structural Information

Molecular Formula
C18H22N4S4
SMILES
CC1=CSC(=N1)C2(CSC(=N2)C3=CSC(=N3)C4(CSC(=N4)C(C)C)C)C
InChI
InChI=1S/C18H22N4S4/c1-10(2)13-21-18(5,8-25-13)16-20-12(7-24-16)14-22-17(4,9-26-14)15-19-11(3)6-23-15/h6-7,10H,8-9H2,1-5H3
InChIKey
BDZRADRTDBWWNO-UHFFFAOYSA-N
Compound name
4-methyl-2-[4-methyl-2-[2-(4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

422.07272 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08000 184.9
[M+Na]+ 445.06194 200.2
[M-H]- 421.06544 194.5
[M+NH4]+ 440.10654 203.2
[M+K]+ 461.03588 195.0
[M+H-H2O]+ 405.06998 184.0
[M+HCOO]- 467.07092 188.4
[M+CH3COO]- 481.08657 196.1
[M+Na-2H]- 443.04739 179.7
[M]+ 422.07217 190.7
[M]- 422.07327 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe