CID 5276397

(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]-6-methyl-4-propoxy-tetrahydropyran-3,5-diol

Structural Information

Molecular Formula
C21H42N4O10
SMILES
CCCO[C@@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)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)C)O
InChI
InChI=1S/C21H42N4O10/c1-3-4-31-18-12(26)7(2)32-21(16(18)30)35-19-13(27)8(23)5-9(24)17(19)34-20-11(25)15(29)14(28)10(6-22)33-20/h7-21,26-30H,3-6,22-25H2,1-2H3/t7-,8-,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKey
QGUZMXCXIBBFBB-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-6-methyl-4-propoxyoxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.2901 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.29738 222.4
[M+Na]+ 533.27932 222.9
[M-H]- 509.28282 214.0
[M+NH4]+ 528.32392 222.1
[M+K]+ 549.25326 225.9
[M+H-H2O]+ 493.28736 212.5
[M+HCOO]- 555.28830 224.2
[M+CH3COO]- 569.30395 255.6
[M+Na-2H]- 531.26477 253.4
[M]+ 510.28955 228.6
[M]- 510.29065 228.6
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.