CID 3076259

Brn 4771324

Structural Information

Molecular Formula
C21H20O6S
SMILES
CC1=C2C(CCS2(=O)=O)C3=C(C1)C(=O)C4CC(=O)CC(C4C3=O)C5=CC=CO5
InChI
InChI=1S/C21H20O6S/c1-10-7-14-17(12-4-6-28(25,26)21(10)12)20(24)18-13(16-3-2-5-27-16)8-11(22)9-15(18)19(14)23/h2-3,5,12-13,15,18H,4,6-9H2,1H3
InChIKey
IZGUSDMKKSRION-UHFFFAOYSA-N
Compound name
10-(furan-2-yl)-4-methyl-3,3-dioxo-2,5,6a,7,9,10,10a,11b-octahydro-1H-naphtho[2,3-e][1]benzothiole-6,8,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.09805 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10533 188.3
[M+Na]+ 423.08727 198.3
[M-H]- 399.09077 198.4
[M+NH4]+ 418.13187 207.5
[M+K]+ 439.06121 194.3
[M+H-H2O]+ 383.09531 184.9
[M+HCOO]- 445.09625 198.5
[M+CH3COO]- 459.11190 199.4
[M+Na-2H]- 421.07272 186.7
[M]+ 400.09750 191.7
[M]- 400.09860 191.7
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.