CID 471736

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

Structural Information

Molecular Formula
C25H21ClN2O5S
SMILES
C1C2=CC=CC=C2C3=C1C(=C(C(=S)N3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C#N)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H21ClN2O5S/c26-14-7-5-12(6-8-14)19-16-9-13-3-1-2-4-15(13)20(16)28(25(34)17(19)10-27)24-23(32)22(31)21(30)18(11-29)33-24/h1-8,18,21-24,29-32H,9,11H2/t18-,21-,22+,23-,24-/m1/s1
InChIKey
ZCZBQPIAQRBWGX-REXJZNOJSA-N
Compound name
4-(4-chlorophenyl)-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

496.08597 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.09325 222.5
[M+Na]+ 519.07519 235.3
[M-H]- 495.07869 227.4
[M+NH4]+ 514.11979 229.4
[M+K]+ 535.04913 224.9
[M+H-H2O]+ 479.08323 210.6
[M+HCOO]- 541.08417 222.1
[M+CH3COO]- 555.09982 228.1
[M+Na-2H]- 517.06064 218.0
[M]+ 496.08542 220.9
[M]- 496.08652 220.9
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.