CID 495759

Nsc667526

Structural Information

Molecular Formula
C23H22N2O5S
SMILES
CC1=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=CC4=CC=CC=C43
InChI
InChI=1S/C23H22N2O5S/c1-12-9-16(15-8-4-6-13-5-2-3-7-14(13)15)17(10-24)23(31)25(12)22-21(29)20(28)19(27)18(11-26)30-22/h2-9,18-22,26-29H,11H2,1H3/t18-,19-,20-,21-,22-/m1/s1
InChIKey
KCKSNTWIIVFYIL-ZGJYDULXSA-N
Compound name
6-methyl-4-naphthalen-1-yl-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

438.12494 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13222 209.8
[M+Na]+ 461.11416 220.2
[M-H]- 437.11766 213.5
[M+NH4]+ 456.15876 215.1
[M+K]+ 477.08810 212.3
[M+H-H2O]+ 421.12220 195.4
[M+HCOO]- 483.12314 213.3
[M+CH3COO]- 497.13879 215.3
[M+Na-2H]- 459.09961 206.6
[M]+ 438.12439 204.8
[M]- 438.12549 204.8
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.