CID 495684

Nsc666324

Structural Information

Molecular Formula
C27H27ClN2O9S
SMILES
CC1=CC(=C(C(=S)N1[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C27H27ClN2O9S/c1-13-10-20(18-6-8-19(28)9-7-18)21(11-29)27(40)30(13)26-25(38-17(5)34)24(37-16(4)33)23(36-15(3)32)22(39-26)12-35-14(2)31/h6-10,22-26H,12H2,1-5H3/t22-,23-,24-,25-,26-/m0/s1
InChIKey
XDMIRMVSJOWBEF-LROMGURASA-N
Compound name
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.11255 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.11983 230.6
[M+Na]+ 613.10177 238.4
[M-H]- 589.10527 238.0
[M+NH4]+ 608.14637 232.1
[M+K]+ 629.07571 236.1
[M+H-H2O]+ 573.10981 216.0
[M+HCOO]- 635.11075 232.7
[M+CH3COO]- 649.12640 261.0
[M+Na-2H]- 611.08722 222.7
[M]+ 590.11200 236.5
[M]- 590.11310 236.5
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.