CID 45358840

Ac-082

Structural Information

Molecular Formula
C22H44N6O10
SMILES
C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)NC(=O)[C@H](CCN)O)O)N)N)N
InChI
InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-14-15(31)13(7-29)36-22(16(14)32)38-19-11(27)5-10(26)18(17(19)33)37-21-9(25)2-1-8(6-24)35-21/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1
InChIKey
AIIWVKSGAUETCP-XTCKQBCOSA-N
Compound name
(2S)-4-amino-N-[(2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3119 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.31918 229.8
[M+Na]+ 575.30112 230.4
[M+NH4]+ 570.34572 230.9
[M+K]+ 591.27506 229.5
[M-H]- 551.30462 223.3
[M+Na-2H]- 573.28657 247.1
[M]+ 552.31135 229.0
[M]- 552.31245 229.0
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.