CID 9872451

Propikacin

Structural Information

Molecular Formula
C21H43N5O12
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(CO)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N
InChI
InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2/t7-,8+,9+,10+,11-,12+,13+,14+,15+,16+,17-,18+,19-,20+,21+/m0/s1
InChIKey
ZEFUFVWPRPISAD-FLUPTLLOSA-N
Compound name
(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,3-dihydroxypropan-2-ylamino)-2-hydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1290
Patents

557.29083 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.298106 223.9
[M+Na]+ 580.280048 222.8
[M-H]- 556.283554 215.9
[M+NH4]+ 575.324653 223.5
[M+K]+ 596.253988 229.0
[M+H-H2O]+ 540.288090 214.0
[M+HCOO]- 602.289031 225.4
[M+CH3COO]- 616.304681 229.6
[M+Na-2H]- 578.265496 257.4
[M]+ 557.29028142 230.5
[M]- 557.29137858 230.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe