CID 496799

Nsc699343

Structural Information

Molecular Formula
C21H28N6O10
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N(C(=O)NC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)O
InChI
InChI=1S/C21H28N6O10/c1-9-6-25(20(33)23-17(9)30)15-3-11(14(8-28)37-15)27(35)19(32)22-5-13-12(29)4-16(36-13)26-7-10(2)18(31)24-21(26)34/h6-7,11-16,28-29,35H,3-5,8H2,1-2H3,(H,22,32)(H,23,30,33)(H,24,31,34)/t11-,12-,13+,14+,15+,16+/m0/s1
InChIKey
IMZHSMOVDTUOEX-KPRKPIBOSA-N
Compound name
1-hydroxy-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.1867 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.19398 216.6
[M+Na]+ 547.17592 218.9
[M-H]- 523.17942 209.7
[M+NH4]+ 542.22052 216.5
[M+K]+ 563.14986 217.8
[M+H-H2O]+ 507.18396 202.2
[M+HCOO]- 569.18490 218.6
[M+CH3COO]- 583.20055 245.7
[M+Na-2H]- 545.16137 224.3
[M]+ 524.18615 226.5
[M]- 524.18725 226.5
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.