CID 16727828

(2s,3s,4s,5r)-3-amino-5-[(2r,3s,4s,5s)-2-[[(2s,3s,4r,5s)-4-amino-5-(hydroxymethyl)-2-octoxy-tetrahydrofuran-3-yl]oxymethyl]-4-hydroxy-5-octoxy-tetrahydrofuran-3-yl]oxy-tetrahydrofuran-2,4-diol

Structural Information

Molecular Formula
C30H58N2O11
SMILES
CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H](O[C@@H]2OCCCCCCCC)CO)N)O[C@H]3[C@H]([C@@H]([C@H](O3)O)N)O)O
InChI
InChI=1S/C30H58N2O11/c1-3-5-7-9-11-13-15-37-28-24(35)25(42-29-23(34)22(32)27(36)43-29)20(41-28)18-39-26-21(31)19(17-33)40-30(26)38-16-14-12-10-8-6-4-2/h19-30,33-36H,3-18,31-32H2,1-2H3/t19-,20-,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1
InChIKey
LDAFLHKHJKLHBB-WYIJZLOISA-N
Compound name
(2S,3S,4S,5R)-3-amino-5-[(2R,3S,4S,5S)-2-[[(2S,3S,4R,5S)-4-amino-5-(hydroxymethyl)-2-octoxyoxolan-3-yl]oxymethyl]-4-hydroxy-5-octoxyoxolan-3-yl]oxyoxolane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.40405 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.41133 247.7
[M+Na]+ 645.39327 257.2
[M-H]- 621.39677 251.2
[M+NH4]+ 640.43787 247.3
[M+K]+ 661.36721 244.3
[M+H-H2O]+ 605.40131 242.5
[M+HCOO]- 667.40225 257.7
[M+CH3COO]- 681.41790 264.7
[M+Na-2H]- 643.37872 271.3
[M]+ 622.40350 255.5
[M]- 622.40460 255.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.