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 202.8
[M+Na]+ 488.09856 208.3
[M-H]- 464.10206 209.4
[M+NH4]+ 483.14316 211.6
[M+K]+ 504.07250 208.4
[M+H-H2O]+ 448.10660 196.5
[M+HCOO]- 510.10754 212.0
[M+CH3COO]- 524.12319 233.7
[M+Na-2H]- 486.08401 197.3
[M]+ 465.10879 212.1
[M]- 465.10989 212.1
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