CID 496795

Nsc699336

Structural Information

Molecular Formula
C20H27N5O11
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)CCN(C[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O
InChI
InChI=1S/C20H27N5O11/c26-8-11-9(14(29)17(36-11)24-5-2-12(27)21-19(24)32)1-4-23(34)7-10-15(30)16(31)18(35-10)25-6-3-13(28)22-20(25)33/h2-3,5-6,9-11,14-18,26,29-31,34H,1,4,7-8H2,(H,21,27,32)(H,22,28,33)/t9-,10-,11-,14-,15-,16-,17-,18-/m1/s1
InChIKey
IPDPZDOHCBLNPF-IYSWSOCSSA-N
Compound name
1-[(2R,3R,4S,5S)-4-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyamino]ethyl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1707 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.17798 211.9
[M+Na]+ 536.15992 214.2
[M-H]- 512.16342 203.7
[M+NH4]+ 531.20452 211.3
[M+K]+ 552.13386 213.4
[M+H-H2O]+ 496.16796 198.0
[M+HCOO]- 558.16890 213.5
[M+CH3COO]- 572.18455 237.3
[M+Na-2H]- 534.14537 216.7
[M]+ 513.17015 216.8
[M]- 513.17125 216.8
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.