CID 13991661

79528-48-6

Structural Information

Molecular Formula
C21H23NO9S
SMILES
CC(=O)OCC1C(C(C(C(O1)SC)N2C(=O)C3=CC=CC=C3C2=O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H23NO9S/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(21(31-15)32-4)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3
InChIKey
QNHCRERIIKDXAI-UHFFFAOYSA-N
Compound name
[3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methylsulfanyloxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.10934 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.11662 205.3
[M+Na]+ 488.09856 212.5
[M+NH4]+ 483.14316 207.7
[M+K]+ 504.07250 210.9
[M-H]- 464.10206 205.1
[M+Na-2H]- 486.08401 203.2
[M]+ 465.10879 206.1
[M]- 465.10989 206.1
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

patents stripe