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]+ 553.319176 228.7
[M+Na]+ 575.301118 227.1
[M-H]- 551.304624 221.4
[M+NH4]+ 570.345723 228.5
[M+K]+ 591.275058 233.7
[M+H-H2O]+ 535.309160 217.1
[M+HCOO]- 597.310101 230.2
[M+CH3COO]- 611.325751 234.2
[M+Na-2H]- 573.286566 263.7
[M]+ 552.31135142 240.2
[M]- 552.31244858 240.2
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.