CID 170456366

(2r,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-[(1r,2s,6r)-2,4-diamino-6-[(2r,3r,4s,5r)-4-[(2r,3r,4r,5s,6s)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxycyclohexyl]oxyoxane-3,4-diol

Structural Information

Molecular Formula
C23H46N6O13
SMILES
C1[C@@H]([C@H]([C@@H](CC1(N)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CN)O)O)N)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)N
InChI
InChI=1S/C23H46N6O13/c24-3-8-13(31)15(33)11(27)20(38-8)41-18-6(26)1-23(29,36)2-7(18)37-22-17(35)19(10(5-30)40-22)42-21-12(28)16(34)14(32)9(4-25)39-21/h6-22,30-36H,1-5,24-29H2/t6-,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23?/m0/s1
InChIKey
ZUVNAKJGDRIGJH-XXJQFRSMSA-N
Compound name
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,6R)-2,4-diamino-6-[(2R,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxycyclohexyl]oxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.31226 Da
Monoisotopic Mass

-8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.319536 237.0
[M+Na]+ 637.301478 235.9
[M-H]- 613.304984 229.9
[M+NH4]+ 632.346083 237.0
[M+K]+ 653.275418 247.5
[M+H-H2O]+ 597.309520 229.3
[M+HCOO]- 659.310461 238.5
[M+CH3COO]- 673.326111 242.3
[M+Na-2H]- 635.286926 269.9
[M]+ 614.31171142 242.6
[M]- 614.31280858 242.6
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.