CID 386318

Nsc678094

Structural Information

Molecular Formula
C20H19N3O7S
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)N(C(=C2C#N)S)C3C(C(C(C(O3)CO)O)O)O)C#N
InChI
InChI=1S/C20H19N3O7S/c1-29-10-4-2-9(3-5-10)14-11(6-21)18(28)23(20(31)12(14)7-22)19-17(27)16(26)15(25)13(8-24)30-19/h2-5,13,15-17,19,24-27,31H,8H2,1H3
InChIKey
BQXQWXPZIOPCRD-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.09436 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.10164 202.7
[M+Na]+ 468.08358 212.4
[M-H]- 444.08708 205.8
[M+NH4]+ 463.12818 205.8
[M+K]+ 484.05752 208.7
[M+H-H2O]+ 428.09162 186.7
[M+HCOO]- 490.09256 204.4
[M+CH3COO]- 504.10821 242.0
[M+Na-2H]- 466.06903 197.8
[M]+ 445.09381 196.4
[M]- 445.09491 196.4
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.