CID 471738

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

Structural Information

Molecular Formula
C26H24N2O5S
SMILES
CC1=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/C26H24N2O5S/c1-13-6-8-14(9-7-13)20-17-10-15-4-2-3-5-16(15)21(17)28(26(34)18(20)11-27)25-24(32)23(31)22(30)19(12-29)33-25/h2-9,19,22-25,29-32H,10,12H2,1H3/t19-,22-,23+,24-,25-/m1/s1
InChIKey
KJKIJRCWFSGXSW-HYOIWIKGSA-N
Compound name
4-(4-methylphenyl)-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

476.1406 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.14788 221.1
[M+Na]+ 499.12982 232.6
[M-H]- 475.13332 225.7
[M+NH4]+ 494.17442 227.7
[M+K]+ 515.10376 223.0
[M+H-H2O]+ 459.13786 208.1
[M+HCOO]- 521.13880 224.2
[M+CH3COO]- 535.15445 226.5
[M+Na-2H]- 497.11527 216.3
[M]+ 476.14005 217.4
[M]- 476.14115 217.4
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.