CID 16658532

2''-o-[n-(3-(aminopropyl)2-aminoethyl]paromomycin

Structural Information

Molecular Formula
C28H57N7O14
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)OCCNCCCN)O)N
InChI
InChI=1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1
InChIKey
FJVLHNJZMYGVLT-XXJRHLBLSA-N
Compound name
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(3-aminopropylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.39636 Da
Monoisotopic Mass

-9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.40364 257.9
[M+Na]+ 738.38558 255.8
[M-H]- 714.38908 250.7
[M+NH4]+ 733.43018 257.5
[M+K]+ 754.35952 268.9
[M+H-H2O]+ 698.39362 250.1
[M+HCOO]- 760.39456 258.5
[M+CH3COO]- 774.41021 261.7
[M+Na-2H]- 736.37103 292.6
[M]+ 715.39581 263.2
[M]- 715.39691 263.2
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

No patent data available for this compound.