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 228.7
[M+Na]+ 575.30112 227.1
[M-H]- 551.30462 221.4
[M+NH4]+ 570.34572 228.5
[M+K]+ 591.27506 233.7
[M+H-H2O]+ 535.30916 217.1
[M+HCOO]- 597.31010 230.2
[M+CH3COO]- 611.32575 234.2
[M+Na-2H]- 573.28657 263.7
[M]+ 552.31135 240.2
[M]- 552.31245 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.