CID 90657942

3'-phospho-ji-20a

Structural Information

Molecular Formula
C19H40N5O12P
SMILES
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)OP(=O)(O)O)N)N)N)O
InChI
InChI=1S/C19H40N5O12P/c1-19(28)5-32-18(12(27)16(19)24-2)35-14-7(22)3-6(21)13(11(14)26)34-17-9(23)15(36-37(29,30)31)10(25)8(4-20)33-17/h6-18,24-28H,3-5,20-23H2,1-2H3,(H2,29,30,31)/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18+,19-/m0/s1
InChIKey
KJWHNKZLQYVMOX-SBBYWOSISA-N
Compound name
[(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-4-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

561.2411 Da
Monoisotopic Mass

-9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.24838 218.7
[M+Na]+ 584.23032 219.1
[M-H]- 560.23382 212.7
[M+NH4]+ 579.27492 218.7
[M+K]+ 600.20426 222.3
[M+H-H2O]+ 544.23836 208.7
[M+HCOO]- 606.23930 220.9
[M+CH3COO]- 620.25495 225.2
[M+Na-2H]- 582.21577 249.8
[M]+ 561.24055 221.3
[M]- 561.24165 221.3
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.