CID 496776

Nsc699026

Structural Information

Molecular Formula
C18H28O8S2
SMILES
CC(=O)OCC(C(C1C(OC(O1)(C)C)C2SCCCS2)OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H28O8S2/c1-10(19)22-9-13(23-11(2)20)14(24-12(3)21)15-16(26-18(4,5)25-15)17-27-7-6-8-28-17/h13-17H,6-9H2,1-5H3
InChIKey
XKVQVNVAMQVQKW-UHFFFAOYSA-N
Compound name
[2,3-diacetyloxy-3-[5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.12256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12984 198.4
[M+Na]+ 459.11178 198.9
[M-H]- 435.11528 203.7
[M+NH4]+ 454.15638 208.8
[M+K]+ 475.08572 201.3
[M+H-H2O]+ 419.11982 194.4
[M+HCOO]- 481.12076 200.4
[M+CH3COO]- 495.13641 222.6
[M+Na-2H]- 457.09723 193.6
[M]+ 436.12201 204.7
[M]- 436.12311 204.7
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.