CID 6481139

[(1s,2r,3r,4s,5r,6r)-2-[(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-3,4,6-trihydroxy-5-ureido-cyclohexyl]urea

Structural Information

Molecular Formula
C21H39N5O14
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)NC(=O)N)O)NC(=O)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O
InChI
InChI=1S/C21H39N5O14/c1-5-21(36,4-28)16(40-17-9(24-2)13(32)10(29)6(3-27)38-17)18(37-5)39-15-8(26-20(23)35)11(30)7(25-19(22)34)12(31)14(15)33/h5-18,24,27-33,36H,3-4H2,1-2H3,(H3,22,25,34)(H3,23,26,35)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
InChIKey
KFMSELAEVWFLBU-HZYVHMACSA-N
Compound name
[(1R,2R,3S,4R,5R,6S)-3-(carbamoylamino)-4-[(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]oxy-2,5,6-trihydroxycyclohexyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.2493 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.25658 228.6
[M+Na]+ 608.23852 227.3
[M-H]- 584.24202 223.7
[M+NH4]+ 603.28312 228.7
[M+K]+ 624.21246 234.7
[M+H-H2O]+ 568.24656 218.3
[M+HCOO]- 630.24750 230.4
[M+CH3COO]- 644.26315 234.4
[M+Na-2H]- 606.22397 258.7
[M]+ 585.24875 234.3
[M]- 585.24985 234.3
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.