CID 126961229

Udp-solosamine

Structural Information

Molecular Formula
C22H32N4O19P2
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O)CCC(=O)C(=O)O
InChI
InChI=1S/C22H32N4O19P2/c1-8-14(24-12(29)4-3-10(28)20(34)35)17(32)15(23-9(2)27)21(42-8)44-47(39,40)45-46(37,38)41-7-11-16(31)18(33)19(43-11)26-6-5-13(30)25-22(26)36/h5-6,8,11,14-19,21,31-33H,3-4,7H2,1-2H3,(H,23,27)(H,24,29)(H,34,35)(H,37,38)(H,39,40)(H,25,30,36)/t8-,11-,14+,15-,16-,17+,18-,19-,21-/m1/s1
InChIKey
WAFROVLSXQEOIX-FMTQOTBGSA-N
Compound name
5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

718.1136 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.12088 236.1
[M+Na]+ 741.10282 235.2
[M-H]- 717.10632 235.6
[M+NH4]+ 736.14742 235.9
[M+K]+ 757.07676 232.6
[M+H-H2O]+ 701.11086 223.3
[M+HCOO]- 763.11180 237.7
[M+CH3COO]- 777.12745 241.7
[M+Na-2H]- 739.08827 250.4
[M]+ 718.11305 234.2
[M]- 718.11415 234.2
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.