CID 10097927

(2r,3s,4s,5r,6r)-2-[2-[1-(hydroxymethyl)propylamino]ethyl]-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[2-[1-(hydroxymethyl)propylamino]ethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C22H44N2O11
SMILES
CCC(CO)NCC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CCNC(CC)CO)O)O)O)O)O)O
InChI
InChI=1S/C22H44N2O11/c1-3-11(9-25)23-7-5-13-15(27)17(29)19(31)21(33-13)35-22-20(32)18(30)16(28)14(34-22)6-8-24-12(4-2)10-26/h11-32H,3-10H2,1-2H3/t11?,12?,13-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKey
CNBZKTNWZZABHM-YYLCLCFCSA-N
Compound name
(2R,3S,4S,5R,6R)-2-[2-(1-hydroxybutan-2-ylamino)ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-(1-hydroxybutan-2-ylamino)ethyl]oxan-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.2945 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.30178 223.1
[M+Na]+ 535.28372 223.1
[M-H]- 511.28722 216.1
[M+NH4]+ 530.32832 222.6
[M+K]+ 551.25766 220.9
[M+H-H2O]+ 495.29176 214.5
[M+HCOO]- 557.29270 224.7
[M+CH3COO]- 571.30835 242.3
[M+Na-2H]- 533.26917 250.0
[M]+ 512.29395 227.6
[M]- 512.29505 227.6
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.