CID 5487420

Sc-45662

Structural Information

Molecular Formula
C20H32O4S
SMILES
C[C@H]([C@H](C)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC(=O)O
InChI
InChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)/t12-,13+/m1/s1
InChIKey
ADVNUIUADIXWMI-OLZOCXBDSA-N
Compound name
2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

368.20212 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20940 192.2
[M+Na]+ 391.19134 199.6
[M+NH4]+ 386.23594 196.7
[M+K]+ 407.16528 195.2
[M-H]- 367.19484 190.1
[M+Na-2H]- 389.17679 192.7
[M]+ 368.20157 193.0
[M]- 368.20267 193.0
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.