CID 3005844

Nsc640208

Structural Information

Molecular Formula
C32H30N2O10
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=CC(=C(C2=O)C#N)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H30N2O10/c1-18(35)40-17-27-28(41-19(2)36)29(42-20(3)37)30(43-21(4)38)32(44-27)34-26(23-13-9-6-10-14-23)15-24(25(16-33)31(34)39)22-11-7-5-8-12-22/h5-15,27-30,32H,17H2,1-4H3/t27-,28-,29+,30-,32-/m1/s1
InChIKey
HTWBZYRZYRIZQI-LTGXLJKXSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenylpyridin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.19006 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.19734 239.8
[M+Na]+ 625.17928 245.3
[M-H]- 601.18278 247.8
[M+NH4]+ 620.22388 237.6
[M+K]+ 641.15322 243.3
[M+H-H2O]+ 585.18732 220.8
[M+HCOO]- 647.18826 248.9
[M+CH3COO]- 661.20391 265.6
[M+Na-2H]- 623.16473 232.4
[M]+ 602.18951 240.4
[M]- 602.19061 240.4
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.