CID 54688492

[5-tert-butyl-4-[[(2s)-4-hydroxy-2-isopropyl-6-oxo-2-phenethyl-3h-pyran-5-yl]sulfanyl]-2-methyl-phenyl] 4-cyanobenzenesulfonate

Structural Information

Molecular Formula
C34H37NO6S2
SMILES
CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=C(C=C2)C#N)C(C)(C)C)SC3=C(C[C@@](OC3=O)(CCC4=CC=CC=C4)C(C)C)O
InChI
InChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,36H,16-17,20H2,1-6H3/t34-/m0/s1
InChIKey
LSILPWLXPHVZSM-UMSFTDKQSA-N
Compound name
[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

619.20624 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.21352 260.8
[M+Na]+ 642.19546 268.0
[M-H]- 618.19896 269.1
[M+NH4]+ 637.24006 262.6
[M+K]+ 658.16940 261.7
[M+H-H2O]+ 602.20350 245.3
[M+HCOO]- 664.20444 261.2
[M+CH3COO]- 678.22009 262.7
[M+Na-2H]- 640.18091 258.3
[M]+ 619.20569 261.6
[M]- 619.20679 261.6
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

No patent data available for this compound.