CID 495355

Nsc650993

Structural Information

Molecular Formula
C18H21N5O11
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)N2C3=NNN=C3C(=O)NC2=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H21N5O11/c1-6(24)30-5-10-12(31-7(2)25)13(32-8(3)26)14(33-9(4)27)17(34-10)23-15-11(20-22-21-15)16(28)19-18(23)29/h10,12-14,17H,5H2,1-4H3,(H,19,28,29)(H,20,21,22)/t10-,12-,13-,14-,17-/m1/s1
InChIKey
RVNWIFWWWPAOCB-CMFWHNJASA-N
Compound name
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(5,7-dioxo-2H-triazolo[4,5-d]pyrimidin-4-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.12375 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.13103 200.3
[M+Na]+ 506.11297 207.3
[M-H]- 482.11647 201.0
[M+NH4]+ 501.15757 200.7
[M+K]+ 522.08691 207.7
[M+H-H2O]+ 466.12101 191.3
[M+HCOO]- 528.12195 209.1
[M+CH3COO]- 542.13760 233.3
[M+Na-2H]- 504.09842 197.2
[M]+ 483.12320 208.3
[M]- 483.12430 208.3
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.