CID 25202000

Cdp-n-methyl-l-glucosamine

Structural Information

Molecular Formula
C16H28N4O15P2
SMILES
CN[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)CO)O)O
InChI
InChI=1S/C16H28N4O15P2/c1-18-9-12(24)10(22)6(4-21)33-15(9)34-37(29,30)35-36(27,28)31-5-7-11(23)13(25)14(32-7)20-3-2-8(17)19-16(20)26/h2-3,6-7,9-15,18,21-25H,4-5H2,1H3,(H,27,28)(H,29,30)(H2,17,19,26)/t6-,7+,9-,10-,11+,12-,13+,14+,15+/m0/s1
InChIKey
CIGMWJSHHWGAQO-PWQKZPJYSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

578.10266 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.109936 218.5
[M+Na]+ 601.091878 220.2
[M-H]- 577.095384 213.7
[M+NH4]+ 596.136483 218.0
[M+K]+ 617.065818 219.4
[M+H-H2O]+ 561.099920 207.0
[M+HCOO]- 623.100861 220.3
[M+CH3COO]- 637.116511 251.8
[M+Na-2H]- 599.077326 229.1
[M]+ 578.10211142 212.2
[M]- 578.10320858 212.2
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.