CID 3000993

Nsc640225

Structural Information

Molecular Formula
C23H22N2O7
SMILES
CC1=CC=C(C=C1)C2=CC(=C(C(=O)N2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C#N)C4=CC=CO4
InChI
InChI=1S/C23H22N2O7/c1-12-4-6-13(7-5-12)16-9-14(17-3-2-8-31-17)15(10-24)22(30)25(16)23-21(29)20(28)19(27)18(11-26)32-23/h2-9,18-21,23,26-29H,11H2,1H3/t18-,19-,20+,21-,23-/m1/s1
InChIKey
XJNBFEOSRVOEOE-ZFVIQDPVSA-N
Compound name
4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1427 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14998 205.3
[M+Na]+ 461.13192 215.2
[M-H]- 437.13542 211.4
[M+NH4]+ 456.17652 208.9
[M+K]+ 477.10586 210.0
[M+H-H2O]+ 421.13996 189.9
[M+HCOO]- 483.14090 214.7
[M+CH3COO]- 497.15655 231.7
[M+Na-2H]- 459.11737 201.1
[M]+ 438.14215 200.7
[M]- 438.14325 200.7
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.