CID 214512

33328-48-2

Structural Information

Molecular Formula
C40H42N2O2S2
SMILES
CC(C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)O)C3=NC4=C(S3)N=C(S4)C(C)(C)CCC(C5=CC=CC=C5)(C6=CC=CC=C6)O
InChI
InChI=1S/C40H42N2O2S2/c1-37(2,25-27-39(43,29-17-9-5-10-18-29)30-19-11-6-12-20-30)35-41-33-34(45-35)42-36(46-33)38(3,4)26-28-40(44,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,43-44H,25-28H2,1-4H3
InChIKey
NOAXWFGGHNLOSJ-UHFFFAOYSA-N
Compound name
4-[5-(5-hydroxy-2-methyl-5,5-diphenylpentan-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-methyl-1,1-diphenylpentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2688 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.27608 253.5
[M+Na]+ 669.25802 257.4
[M-H]- 645.26152 263.9
[M+NH4]+ 664.30262 255.3
[M+K]+ 685.23196 249.7
[M+H-H2O]+ 629.26606 245.4
[M+HCOO]- 691.26700 256.0
[M+CH3COO]- 705.28265 257.0
[M+Na-2H]- 667.24347 255.2
[M]+ 646.26825 257.4
[M]- 646.26935 257.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.