CID 91820083

Cmp-kdo8n

Structural Information

Molecular Formula
C17H27N4O14P
SMILES
C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CN)O)O)O
InChI
InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1
InChIKey
DRAKZHNWGXXUTP-XKKDATLGSA-N
Compound name
(2S,4R,5R,6R)-6-[(1R)-2-amino-1-hydroxyethyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

542.12616 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.13344 209.9
[M+Na]+ 565.11538 210.8
[M-H]- 541.11888 204.9
[M+NH4]+ 560.15998 209.6
[M+K]+ 581.08932 210.2
[M+H-H2O]+ 525.12342 197.4
[M+HCOO]- 587.12436 212.0
[M+CH3COO]- 601.14001 216.6
[M+Na-2H]- 563.10083 224.6
[M]+ 542.12561 211.1
[M]- 542.12671 211.1
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.