CID 170455129

(2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-2-[(2r,3r,6s)-4-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2r,3r,4s,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

Structural Information

Molecular Formula
C22H43N5O13
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H](C(C[C@H](O2)CO)(N)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N
InChI
InChI=1S/C22H43N5O13/c23-2-1-10(29)19(35)27-9-3-8(25)16(39-20-14(32)13(31)12(30)11(5-24)38-20)15(33)17(9)40-21-18(34)22(26,36)4-7(6-28)37-21/h7-18,20-21,28-34,36H,1-6,23-26H2,(H,27,35)/t7-,8-,9+,10-,11+,12+,13-,14+,15-,16+,17-,18-,20+,21+,22?/m0/s1
InChIKey
MAGDQFIJGHJHMS-GVJLBJPSSA-N
Compound name
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3R,6S)-4-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.28577 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.293046 225.6
[M+Na]+ 608.274988 224.1
[M-H]- 584.278494 218.8
[M+NH4]+ 603.319593 225.2
[M+K]+ 624.248928 228.9
[M+H-H2O]+ 568.283030 214.9
[M+HCOO]- 630.283971 227.0
[M+CH3COO]- 644.299621 231.2
[M+Na-2H]- 606.260436 259.5
[M]+ 585.28522142 232.6
[M]- 585.28631858 232.6
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.