CID 54689399

Schembl6297915

Structural Information

Molecular Formula
C26H29NO4S2
SMILES
CC(C)C1=CC2=C(C=C1SC3=C(C[C@@](OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O)SC=N2
InChI
InChI=1S/C26H29NO4S2/c1-15(2)19-11-20-23(32-14-27-20)12-22(19)33-24-21(29)13-26(16(3)4,31-25(24)30)10-9-17-5-7-18(28)8-6-17/h5-8,11-12,14-16,28-29H,9-10,13H2,1-4H3/t26-/m0/s1
InChIKey
XEUHWYHREZVBAK-SANMLTNESA-N
Compound name
(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-[(5-propan-2-yl-1,3-benzothiazol-6-yl)sulfanyl]-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

483.1538 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.16108 211.1
[M+Na]+ 506.14302 218.6
[M-H]- 482.14652 218.2
[M+NH4]+ 501.18762 220.6
[M+K]+ 522.11696 213.0
[M+H-H2O]+ 466.15106 204.6
[M+HCOO]- 528.15200 215.9
[M+CH3COO]- 542.16765 218.7
[M+Na-2H]- 504.12847 208.2
[M]+ 483.15325 217.6
[M]- 483.15435 217.6
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.