CID 388215

Nsc682809

Structural Information

Molecular Formula
C18H16O6S2
SMILES
C1C2=C(CC3=C1C(=O)C4=C(C3=O)CC5=C(C4)CS(=O)(=O)C5)CS(=O)(=O)C2
InChI
InChI=1S/C18H16O6S2/c19-17-13-1-9-5-25(21,22)6-10(9)2-14(13)18(20)16-4-12-8-26(23,24)7-11(12)3-15(16)17/h1-8H2
InChIKey
GOCPEQSVMMQQSX-UHFFFAOYSA-N
Compound name
7,7,17,17-tetraoxo-7lambda6,17lambda6-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),5(9),15(19)-tetraene-2,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.03882 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.04610 182.6
[M+Na]+ 415.02804 194.4
[M-H]- 391.03154 188.9
[M+NH4]+ 410.07264 206.2
[M+K]+ 431.00198 188.9
[M+H-H2O]+ 375.03608 180.9
[M+HCOO]- 437.03702 189.2
[M+CH3COO]- 451.05267 193.6
[M+Na-2H]- 413.01349 186.3
[M]+ 392.03827 188.6
[M]- 392.03937 188.6
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.