CID 6481140

(1r,2s,3r,4r,5s,6r)-3,5-diamino-6-[(2r,3r,4r,5s)-3-[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-cyclohexane-1,2,4-triol

Structural Information

Molecular Formula
C19H37N3O12
SMILES
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N)O)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O
InChI
InChI=1S/C19H37N3O12/c1-5-19(30,4-24)16(34-17-9(22-2)13(28)10(25)6(3-23)32-17)18(31-5)33-15-8(21)11(26)7(20)12(27)14(15)29/h5-18,22-30H,3-4,20-21H2,1-2H3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,19+/m0/s1
InChIKey
SRNBDXMFDOZVDZ-FASYAGIFSA-N
Compound name
(1R,2S,3R,4R,5S,6R)-3,5-diamino-6-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxycyclohexane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.23773 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.24501 213.4
[M+Na]+ 522.22695 214.5
[M-H]- 498.23045 206.8
[M+NH4]+ 517.27155 213.5
[M+K]+ 538.20089 219.7
[M+H-H2O]+ 482.23499 204.1
[M+HCOO]- 544.23593 215.7
[M+CH3COO]- 558.25158 220.2
[M+Na-2H]- 520.21240 239.2
[M]+ 499.23718 215.3
[M]- 499.23828 215.3
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.