CID 495885

Nsc671810

Structural Information

Molecular Formula
C33H32N2O9S
SMILES
CC1=CC=C(C=C1)C2=CC(=C(C(=S)N2[C@@H]3[C@H]([C@H]([C@H]([C@@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C4=CC=CC=C4
InChI
InChI=1S/C33H32N2O9S/c1-18-11-13-24(14-12-18)27-15-25(23-9-7-6-8-10-23)26(16-34)33(45)35(27)32-31(43-22(5)39)30(42-21(4)38)29(41-20(3)37)28(44-32)17-40-19(2)36/h6-15,28-32H,17H2,1-5H3/t28-,29-,30-,31-,32-/m0/s1
InChIKey
FNTOYVOLRKEOFP-XDIGFQIYSA-N
Compound name
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-cyano-6-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.18286 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.19014 252.2
[M+Na]+ 655.17208 257.9
[M-H]- 631.17558 260.6
[M+NH4]+ 650.21668 250.0
[M+K]+ 671.14602 255.0
[M+H-H2O]+ 615.18012 234.4
[M+HCOO]- 677.18106 256.8
[M+CH3COO]- 691.19671 270.0
[M+Na-2H]- 653.15753 243.1
[M]+ 632.18231 254.5
[M]- 632.18341 254.5
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.