CID 97361

2382-64-1

Structural Information

Molecular Formula
C18H24N5O13P
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O
InChI
InChI=1S/C18H24N5O13P/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)34-16)36-37(31,32)33-6-8-11(26)12(27)15(35-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKey
VSIFECIDUDPNRC-NCOIDOBVSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

549.11084 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.11812 212.9
[M+Na]+ 572.10006 215.9
[M-H]- 548.10356 205.7
[M+NH4]+ 567.14466 212.3
[M+K]+ 588.07400 214.5
[M+H-H2O]+ 532.10810 199.5
[M+HCOO]- 594.10904 214.5
[M+CH3COO]- 608.12469 219.0
[M+Na-2H]- 570.08551 214.0
[M]+ 549.11029 211.7
[M]- 549.11139 211.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe