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]+ 369.209396 187.8
[M+Na]+ 391.191338 191.8
[M-H]- 367.194844 188.1
[M+NH4]+ 386.235943 199.8
[M+K]+ 407.165278 189.2
[M+H-H2O]+ 351.199380 182.2
[M+HCOO]- 413.200321 195.3
[M+CH3COO]- 427.215971 215.9
[M+Na-2H]- 389.176786 184.0
[M]+ 368.20157142 193.3
[M]- 368.20266858 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.