CID 495763

Nsc667536

Structural Information

Molecular Formula
C23H26N2O8S
SMILES
CCOC(=O)C1=C(N(C(=S)C(=C1C2=CC=C(C=C2)OC)C#N)[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)C
InChI
InChI=1S/C23H26N2O8S/c1-4-32-23(30)16-11(2)25(21-20(29)19(28)18(27)15(10-26)33-21)22(34)14(9-24)17(16)12-5-7-13(31-3)8-6-12/h5-8,15,18-21,26-29H,4,10H2,1-3H3/t15-,18-,19-,20-,21-/m1/s1
InChIKey
ORZAQZARWAHFMH-RMLALMNNSA-N
Compound name
ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.141 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.14828 216.0
[M+Na]+ 513.13022 224.0
[M-H]- 489.13372 219.1
[M+NH4]+ 508.17482 218.3
[M+K]+ 529.10416 220.4
[M+H-H2O]+ 473.13826 201.3
[M+HCOO]- 535.13920 219.5
[M+CH3COO]- 549.15485 241.2
[M+Na-2H]- 511.11567 209.5
[M]+ 490.14045 214.9
[M]- 490.14155 214.9
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.