CID 462645

Chembl89883

Structural Information

Molecular Formula
C18H28O6S2
SMILES
CC1(OCC(O1)COCC2=CC=C(SS2)COCC3COC(O3)(C)C)C
InChI
InChI=1S/C18H28O6S2/c1-17(2)21-9-13(23-17)7-19-11-15-5-6-16(26-25-15)12-20-8-14-10-22-18(3,4)24-14/h5-6,13-14H,7-12H2,1-4H3
InChIKey
ASOYTLREHSGEPA-UHFFFAOYSA-N
Compound name
4-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]dithiin-3-yl]methoxymethyl]-2,2-dimethyl-1,3-dioxolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

404.13272 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14000 186.7
[M+Na]+ 427.12194 192.8
[M-H]- 403.12544 197.9
[M+NH4]+ 422.16654 200.8
[M+K]+ 443.09588 195.3
[M+H-H2O]+ 387.12998 185.0
[M+HCOO]- 449.13092 194.5
[M+CH3COO]- 463.14657 215.4
[M+Na-2H]- 425.10739 187.4
[M]+ 404.13217 195.5
[M]- 404.13327 195.5
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

patents stripe