CID 462616

Chembl89285

Structural Information

Molecular Formula
C18H24O4S2
SMILES
C1CCC(C1)C(=O)OCC2=CC=C(SS2)COC(=O)C3CCCC3
InChI
InChI=1S/C18H24O4S2/c19-17(13-5-1-2-6-13)21-11-15-9-10-16(24-23-15)12-22-18(20)14-7-3-4-8-14/h9-10,13-14H,1-8,11-12H2
InChIKey
KIJAOPOHBVGBRQ-UHFFFAOYSA-N
Compound name
[6-(cyclopentanecarbonyloxymethyl)dithiin-3-yl]methyl cyclopentanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

368.1116 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11888 190.8
[M+Na]+ 391.10082 193.4
[M-H]- 367.10432 198.8
[M+NH4]+ 386.14542 206.7
[M+K]+ 407.07476 190.4
[M+H-H2O]+ 351.10886 185.1
[M+HCOO]- 413.10980 198.9
[M+CH3COO]- 427.12545 207.6
[M+Na-2H]- 389.08627 183.2
[M]+ 368.11105 190.9
[M]- 368.11215 190.9
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