CID 72980579

194858-02-1

Structural Information

Molecular Formula
C22H24O7S
SMILES
CCSC1C(C(C(C(O1)COC(=O)C2=CC=CC=C2)O)O)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H24O7S/c1-2-30-22-19(29-21(26)15-11-7-4-8-12-15)18(24)17(23)16(28-22)13-27-20(25)14-9-5-3-6-10-14/h3-12,16-19,22-24H,2,13H2,1H3
InChIKey
BTHPKSOPYUOXRK-UHFFFAOYSA-N
Compound name
(5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.12427 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.13155 199.9
[M+Na]+ 455.11349 202.8
[M-H]- 431.11699 206.6
[M+NH4]+ 450.15809 206.5
[M+K]+ 471.08743 200.5
[M+H-H2O]+ 415.12153 190.9
[M+HCOO]- 477.12247 209.6
[M+CH3COO]- 491.13812 220.8
[M+Na-2H]- 453.09894 197.1
[M]+ 432.12372 202.9
[M]- 432.12482 202.9
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.