CID 3074804

161822-04-4

Structural Information

Molecular Formula
C22H46N8O8
SMILES
C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@@H]2N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)N)NC(=O)[C@H](CCN)O)N)N
InChI
InChI=1S/C22H46N8O8/c23-4-3-12(32)20(34)30-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)16(29)19(11)38-22-15(28)14(27)17(33)13(7-31)36-22/h8-19,21-22,31-33H,1-7,23-29H2,(H,30,34)/t8-,9+,10-,11+,12-,13+,14+,15+,16+,17+,18+,19-,21+,22+/m0/s1
InChIKey
PAKWQYUBENHHPC-HHGWMMPQSA-N
Compound name
(2S)-4-amino-N-[(1R,2R,3R,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

550.3439 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.35118 229.3
[M+Na]+ 573.33312 227.6
[M-H]- 549.33662 222.0
[M+NH4]+ 568.37772 229.4
[M+K]+ 589.30706 236.5
[M+H-H2O]+ 533.34116 217.5
[M+HCOO]- 595.34210 231.0
[M+CH3COO]- 609.35775 234.9
[M+Na-2H]- 571.31857 267.9
[M]+ 550.34335 245.1
[M]- 550.34445 245.1
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

patents stripe