CID 3046402

62052-65-7

Structural Information

Molecular Formula
C20H26O8S2
SMILES
CC(C)OC(=O)C(=C1SCC(S1)OC(=O)C2CC=CCC2C(=O)O)C(=O)OC(C)C
InChI
InChI=1S/C20H26O8S2/c1-10(2)26-18(24)15(19(25)27-11(3)4)20-29-9-14(30-20)28-17(23)13-8-6-5-7-12(13)16(21)22/h5-6,10-14H,7-9H2,1-4H3,(H,21,22)
InChIKey
WGLPLPDTZOYGGR-UHFFFAOYSA-N
Compound name
6-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1069 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11418 205.0
[M+Na]+ 481.09612 203.6
[M-H]- 457.09962 207.4
[M+NH4]+ 476.14072 213.7
[M+K]+ 497.07006 202.7
[M+H-H2O]+ 441.10416 199.5
[M+HCOO]- 503.10510 205.6
[M+CH3COO]- 517.12075 225.3
[M+Na-2H]- 479.08157 194.6
[M]+ 458.10635 207.5
[M]- 458.10745 207.5
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.