CID 495687

Nsc666333

Structural Information

Molecular Formula
C20H22N2O6S
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=C(C=C3)OC
InChI
InChI=1S/C20H22N2O6S/c1-10-7-13(11-3-5-12(27-2)6-4-11)14(8-21)20(29)22(10)19-18(26)17(25)16(24)15(9-23)28-19/h3-7,15-19,23-26H,9H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1
InChIKey
NTZABGIKZBEEJL-VMXHOPILSA-N
Compound name
4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1-[(2S,3S,4S,5R,6S)-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

418.11984 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12712 200.4
[M+Na]+ 441.10906 210.0
[M-H]- 417.11256 203.9
[M+NH4]+ 436.15366 205.7
[M+K]+ 457.08300 204.8
[M+H-H2O]+ 401.11710 186.2
[M+HCOO]- 463.11804 205.4
[M+CH3COO]- 477.13369 227.8
[M+Na-2H]- 439.09451 196.1
[M]+ 418.11929 196.8
[M]- 418.12039 196.8
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.