CID 3005379

Nsc695252

Structural Information

Molecular Formula
C18H21NO7S
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)NC(=S)C
InChI
InChI=1S/C18H21NO7S/c1-8-5-14(21)25-12-6-10(3-4-11(8)12)24-18-15(19-9(2)27)17(23)16(22)13(7-20)26-18/h3-6,13,15-18,20,22-23H,7H2,1-2H3,(H,19,27)
InChIKey
ZDAVWYMHGAWTAW-UHFFFAOYSA-N
Compound name
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.10388 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11116 189.3
[M+Na]+ 418.09310 195.5
[M-H]- 394.09660 194.2
[M+NH4]+ 413.13770 197.2
[M+K]+ 434.06704 193.6
[M+H-H2O]+ 378.10114 181.9
[M+HCOO]- 440.10208 197.9
[M+CH3COO]- 454.11773 218.9
[M+Na-2H]- 416.07855 189.2
[M]+ 395.10333 192.5
[M]- 395.10443 192.5
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.