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 187.8
[M+Na]+ 391.19134 191.8
[M-H]- 367.19484 188.1
[M+NH4]+ 386.23594 199.8
[M+K]+ 407.16528 189.2
[M+H-H2O]+ 351.19938 182.2
[M+HCOO]- 413.20032 195.3
[M+CH3COO]- 427.21597 215.9
[M+Na-2H]- 389.17679 184.0
[M]+ 368.20157 193.3
[M]- 368.20267 193.3
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.