CID 495688

Nsc666334

Structural Information

Molecular Formula
C21H24N2O6S
SMILES
CCC1=CC(=C(C(=S)N1[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)C#N)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H24N2O6S/c1-3-12-8-14(11-4-6-13(28-2)7-5-11)15(9-22)21(30)23(12)20-19(27)18(26)17(25)16(10-24)29-20/h4-8,16-20,24-27H,3,10H2,1-2H3/t16-,17-,18-,19-,20-/m1/s1
InChIKey
QOMAQKMNQAGUBI-LASHMREHSA-N
Compound name
6-ethyl-4-(4-methoxyphenyl)-2-sulfanylidene-1-[(2R,3R,4R,5S,6R)-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

432.1355 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14278 203.9
[M+Na]+ 455.12472 213.1
[M-H]- 431.12822 207.2
[M+NH4]+ 450.16932 208.7
[M+K]+ 471.09866 207.7
[M+H-H2O]+ 415.13276 189.6
[M+HCOO]- 477.13370 208.6
[M+CH3COO]- 491.14935 230.4
[M+Na-2H]- 453.11017 199.2
[M]+ 432.13495 200.6
[M]- 432.13605 200.6
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.