CID 6481183

Chembl89021

Structural Information

Molecular Formula
C15H24O6S2
SMILES
CC1(OCC(O1)COCC2=CC=C(SS2)COCC(CO)O)C
InChI
InChI=1S/C15H24O6S2/c1-15(2)20-8-12(21-15)7-19-10-14-4-3-13(22-23-14)9-18-6-11(17)5-16/h3-4,11-12,16-17H,5-10H2,1-2H3
InChIKey
YFCGLKXEDRGOLQ-UHFFFAOYSA-N
Compound name
3-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]dithiin-3-yl]methoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.10144 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.10872 179.2
[M+Na]+ 387.09066 183.1
[M-H]- 363.09416 183.1
[M+NH4]+ 382.13526 192.0
[M+K]+ 403.06460 182.2
[M+H-H2O]+ 347.09870 174.6
[M+HCOO]- 409.09964 185.3
[M+CH3COO]- 423.11529 204.5
[M+Na-2H]- 385.07611 178.8
[M]+ 364.10089 185.1
[M]- 364.10199 185.1
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.