CID 471742

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

Structural Information

Molecular Formula
C27H27N3O5S
SMILES
CN(C)C1=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/C27H27N3O5S/c1-29(2)16-9-7-14(8-10-16)21-18-11-15-5-3-4-6-17(15)22(18)30(27(36)19(21)12-28)26-25(34)24(33)23(32)20(13-31)35-26/h3-10,20,23-26,31-34H,11,13H2,1-2H3/t20-,23-,24+,25-,26-/m1/s1
InChIKey
RJWWIFGQODQIEH-DDLBMNSQSA-N
Compound name
4-[4-(dimethylamino)phenyl]-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

505.16714 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.17442 228.2
[M+Na]+ 528.15636 238.1
[M-H]- 504.15986 233.5
[M+NH4]+ 523.20096 233.7
[M+K]+ 544.13030 229.9
[M+H-H2O]+ 488.16440 214.6
[M+HCOO]- 550.16534 232.0
[M+CH3COO]- 564.18099 232.9
[M+Na-2H]- 526.14181 223.2
[M]+ 505.16659 225.1
[M]- 505.16769 225.1
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.