CID 3079336

Brn 3577693

Structural Information

Molecular Formula
C21H24O8S2
SMILES
CC1=C2C(CCS2(=O)=O)C3=C(C1)C(=CC(=C3OC(=O)C)SCCOC(=O)C)OC(=O)C
InChI
InChI=1S/C21H24O8S2/c1-11-9-16-17(28-13(3)23)10-18(30-7-6-27-12(2)22)20(29-14(4)24)19(16)15-5-8-31(25,26)21(11)15/h10,15H,5-9H2,1-4H3
InChIKey
RECCALQGOXWFDZ-UHFFFAOYSA-N
Compound name
2-[(6,9-diacetyloxy-4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiol-8-yl)sulfanyl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.09125 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.09853 201.6
[M+Na]+ 491.08047 208.0
[M-H]- 467.08397 205.4
[M+NH4]+ 486.12507 216.1
[M+K]+ 507.05441 205.4
[M+H-H2O]+ 451.08851 197.6
[M+HCOO]- 513.08945 207.8
[M+CH3COO]- 527.10510 231.0
[M+Na-2H]- 489.06592 200.4
[M]+ 468.09070 213.7
[M]- 468.09180 213.7
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.