CID 54689394

Schembl6298486

Structural Information

Molecular Formula
C26H30N2O3S2
SMILES
CC(C)C1=CC2=C(C=C1SC3=C(C[C@@](OC3=O)(CCC4=CC=CC=C4)C(C)C)O)SC(=N2)N
InChI
InChI=1S/C26H30N2O3S2/c1-15(2)18-12-19-22(33-25(27)28-19)13-21(18)32-23-20(29)14-26(16(3)4,31-24(23)30)11-10-17-8-6-5-7-9-17/h5-9,12-13,15-16,29H,10-11,14H2,1-4H3,(H2,27,28)/t26-/m0/s1
InChIKey
GXSWUYYLQHKNOO-SANMLTNESA-N
Compound name
(2S)-5-[(2-amino-5-propan-2-yl-1,3-benzothiazol-6-yl)sulfanyl]-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

482.1698 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.17708 212.3
[M+Na]+ 505.15902 219.6
[M-H]- 481.16252 219.9
[M+NH4]+ 500.20362 222.0
[M+K]+ 521.13296 213.5
[M+H-H2O]+ 465.16706 205.3
[M+HCOO]- 527.16800 218.5
[M+CH3COO]- 541.18365 219.8
[M+Na-2H]- 503.14447 209.4
[M]+ 482.16925 217.5
[M]- 482.17035 217.5
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.