CID 3005848

Nsc640214

Structural Information

Molecular Formula
C31H30N2O12
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=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H30N2O12/c1-16(34)41-15-26-27(42-17(2)35)28(43-18(3)36)29(44-19(4)37)31(45-26)33-24(20-8-10-21(39-5)11-9-20)13-22(23(14-32)30(33)38)25-7-6-12-40-25/h6-13,26-29,31H,15H2,1-5H3/t26-,27-,28+,29-,31-/m1/s1
InChIKey
VMGHZVDHKNGKKJ-PAVKSNICSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methoxyphenyl)-2-oxopyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.1799 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.18718 237.4
[M+Na]+ 645.16912 243.3
[M-H]- 621.17262 246.8
[M+NH4]+ 640.21372 235.2
[M+K]+ 661.14306 244.2
[M+H-H2O]+ 605.17716 220.3
[M+HCOO]- 667.17810 247.2
[M+CH3COO]- 681.19375 268.7
[M+Na-2H]- 643.15457 229.3
[M]+ 622.17935 242.2
[M]- 622.18045 242.2
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.