CID 3037320

50725-24-1

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@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
InChI
InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-21-14(32)11(26)12(30)10(5-28)38-21)17(35)19(7)40-22-16(34)15(33)13(31)9(4-24)37-22/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8+,9-,10-,11+,12-,13-,14-,15+,16-,17-,18+,19-,21-,22-/m1/s1
InChIKey
OTDUEYVCDKBDRQ-PVLUVTDWSA-N
Compound name
(2S)-4-amino-N-[(1S,2R,3R,4S,5R)-5-amino-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(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

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29305 229.1
[M+Na]+ 608.27499 229.7
[M+NH4]+ 603.31959 230.3
[M+K]+ 624.24893 230.2
[M-H]- 584.27849 222.7
[M+Na-2H]- 606.26044 247.6
[M]+ 585.28522 228.3
[M]- 585.28632 228.3
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.