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]+ 579.10994 218.5
[M+Na]+ 601.09188 220.2
[M-H]- 577.09538 213.7
[M+NH4]+ 596.13648 218.0
[M+K]+ 617.06582 219.4
[M+H-H2O]+ 561.09992 207.0
[M+HCOO]- 623.10086 220.3
[M+CH3COO]- 637.11651 251.8
[M+Na-2H]- 599.07733 229.1
[M]+ 578.10211 212.2
[M]- 578.10321 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.