CID 3005846

Nsc640218

Structural Information

Molecular Formula
C30H28N2O11
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=CO3)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H28N2O11/c1-16(33)39-15-25-26(40-17(2)34)27(41-18(3)35)28(42-19(4)36)30(43-25)32-23(20-9-6-5-7-10-20)13-21(22(14-31)29(32)37)24-11-8-12-38-24/h5-13,25-28,30H,15H2,1-4H3/t25-,26-,27+,28-,30-/m1/s1
InChIKey
XURBLYBQYWNXSZ-OVFYEYCDSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-2-oxo-6-phenylpyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1693 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.17658 233.2
[M+Na]+ 615.15852 239.4
[M-H]- 591.16202 242.5
[M+NH4]+ 610.20312 232.1
[M+K]+ 631.13246 239.1
[M+H-H2O]+ 575.16656 216.1
[M+HCOO]- 637.16750 243.3
[M+CH3COO]- 651.18315 262.9
[M+Na-2H]- 613.14397 225.6
[M]+ 592.16875 236.2
[M]- 592.16985 236.2
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.