CID 471740

3-cyano-4-(4-methoxyphenyl)-1-(.beta.-d-glucopyranosyl)-indano[1,2-b]pyridine-2(1h)-thione

Structural Information

Molecular Formula
C26H24N2O6S
SMILES
COC1=CC=C(C=C1)C2=C(C(=S)N(C3=C2CC4=CC=CC=C43)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C#N
InChI
InChI=1S/C26H24N2O6S/c1-33-15-8-6-13(7-9-15)20-17-10-14-4-2-3-5-16(14)21(17)28(26(35)18(20)11-27)25-24(32)23(31)22(30)19(12-29)34-25/h2-9,19,22-25,29-32H,10,12H2,1H3/t19-,22-,23+,24-,25-/m1/s1
InChIKey
IOXDXAMSYLJKAI-HYOIWIKGSA-N
Compound name
4-(4-methoxyphenyl)-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5H-indeno[1,2-b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.1355 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.14278 222.8
[M+Na]+ 515.12472 233.8
[M-H]- 491.12822 227.4
[M+NH4]+ 510.16932 228.6
[M+K]+ 531.09866 225.1
[M+H-H2O]+ 475.13276 209.6
[M+HCOO]- 537.13370 226.0
[M+CH3COO]- 551.14935 228.0
[M+Na-2H]- 513.11017 218.4
[M]+ 492.13495 220.4
[M]- 492.13605 220.4
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.