CID 5276399

(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]-4-(3-hydroxypropoxy)-6-methyl-tetrahydropyran-3,5-diol

Structural Information

Molecular Formula
C21H42N4O11
SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)N)O)O)OCCCO)O
InChI
InChI=1S/C21H42N4O11/c1-7-12(27)18(32-4-2-3-26)16(31)21(33-7)36-19-13(28)8(23)5-9(24)17(19)35-20-11(25)15(30)14(29)10(6-22)34-20/h7-21,26-31H,2-6,22-25H2,1H3/t7-,8-,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKey
ZFNLEGYFXYYSIE-MBXNGKFJSA-N
Compound name
(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-4-(3-hydroxypropoxy)-6-methyloxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.28503 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.29231 222.4
[M+Na]+ 549.27425 222.5
[M-H]- 525.27775 213.9
[M+NH4]+ 544.31885 221.9
[M+K]+ 565.24819 226.2
[M+H-H2O]+ 509.28229 212.7
[M+HCOO]- 571.28323 224.0
[M+CH3COO]- 585.29888 228.3
[M+Na-2H]- 547.25970 253.4
[M]+ 526.28448 227.5
[M]- 526.28558 227.5
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.