CID 381212

Nsc667546

Structural Information

Molecular Formula
C25H24N2O6S
SMILES
CC1=C(C(=C(C(=S)N1C2C(C(C(C(O2)CO)O)O)O)C#N)C3=CC=CC4=CC=CC=C43)C(=O)C
InChI
InChI=1S/C25H24N2O6S/c1-12-19(13(2)29)20(16-9-5-7-14-6-3-4-8-15(14)16)17(10-26)25(34)27(12)24-23(32)22(31)21(30)18(11-28)33-24/h3-9,18,21-24,28,30-32H,11H2,1-2H3
InChIKey
QOLXSKVAIOOLDH-UHFFFAOYSA-N
Compound name
5-acetyl-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.1355 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.14278 220.5
[M+Na]+ 503.12472 230.0
[M-H]- 479.12822 224.0
[M+NH4]+ 498.16932 224.0
[M+K]+ 519.09866 223.0
[M+H-H2O]+ 463.13276 206.0
[M+HCOO]- 525.13370 222.6
[M+CH3COO]- 539.14935 241.0
[M+Na-2H]- 501.11017 215.1
[M]+ 480.13495 216.5
[M]- 480.13605 216.5
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.