CID 5276403

(2r,3r,4r,5r,6r)-4-(2-aminoethoxy)-2-[3-[(2s,3r,4r,5r,6r)-2-[(1r,2r,3s,5r,6s)-3,5-diamino-2-[(2r,3r,4r,5s,6r)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxypropoxy]-6-methyl-tetrahydropyran-3,5-diol

Structural Information

Molecular Formula
C29H57N5O15
SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OCCCO[C@@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)N)N)O)C)O)O)OCCN)O
InChI
InChI=1S/C29H57N5O15/c1-10-16(35)24(43-7-4-30)21(40)28(45-10)44-6-3-5-42-25-17(36)11(2)46-29(22(25)41)49-26-18(37)12(32)8-13(33)23(26)48-27-15(34)20(39)19(38)14(9-31)47-27/h10-29,35-41H,3-9,30-34H2,1-2H3/t10-,11-,12-,13+,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1
InChIKey
ILICMCGCKDYKTJ-PAKDBETBSA-N
Compound name
(2R,3R,4R,5R,6R)-4-(2-aminoethoxy)-2-[3-[(2S,3R,4R,5R,6R)-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxypropoxy]-6-methyloxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.38513 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.39241 256.5
[M+Na]+ 738.37435 255.0
[M-H]- 714.37785 248.5
[M+NH4]+ 733.41895 255.8
[M+K]+ 754.34829 260.8
[M+H-H2O]+ 698.38239 249.7
[M+HCOO]- 760.38333 257.1
[M+CH3COO]- 774.39898 260.6
[M+Na-2H]- 736.35980 291.8
[M]+ 715.38458 260.8
[M]- 715.38568 260.8
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.