CID 381202

Nsc667533

Structural Information

Molecular Formula
C30H31ClN2O11S
SMILES
CCOC(=O)C1=C(N(C(=S)C(=C1C2=CC=C(C=C2)Cl)C#N)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C30H31ClN2O11S/c1-7-39-30(38)23-14(2)33(29(45)21(12-32)24(23)19-8-10-20(31)11-9-19)28-27(43-18(6)37)26(42-17(5)36)25(41-16(4)35)22(44-28)13-40-15(3)34/h8-11,22,25-28H,7,13H2,1-6H3
InChIKey
XPNWJRUOPHZWHJ-UHFFFAOYSA-N
Compound name
ethyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-sulfanylidene-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.1337 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.14098 241.8
[M+Na]+ 685.12292 248.1
[M-H]- 661.12642 249.0
[M+NH4]+ 680.16752 240.5
[M+K]+ 701.09686 247.7
[M+H-H2O]+ 645.13096 227.4
[M+HCOO]- 707.13190 242.7
[M+CH3COO]- 721.14755 273.4
[M+Na-2H]- 683.10837 232.8
[M]+ 662.13315 250.3
[M]- 662.13425 250.3
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.