CID 482108

1-[[(2r,3s,5r,6r)-6-[(1r,2s,3s,4r,6s)-4,6-diguanidino-3-[(2s,3s,4r,5r,6s)-4-guanidino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-guanidino-3-hydroxy-tetrahydropyran-2-yl]methyl]guanidine

Structural Information

Molecular Formula
C23H47N15O9
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N=C(N)N)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)N=C(N)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN=C(N)N)O)N=C(N)N)N=C(N)N
InChI
InChI=1S/C23H47N15O9/c24-19(25)34-3-9-8(40)2-7(37-22(30)31)17(44-9)46-15-5(35-20(26)27)1-6(36-21(28)29)16(14(15)43)47-18-13(42)11(38-23(32)33)12(41)10(4-39)45-18/h5-18,39-43H,1-4H2,(H4,24,25,34)(H4,26,27,35)(H4,28,29,36)(H4,30,31,37)(H4,32,33,38)/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15+,16-,17+,18+/m0/s1
InChIKey
LXKQGJLEMGDOAT-VBFVOQOBSA-N
Compound name
2-[(2S,3S,4R,5R,6S)-2-[(1S,2S,3R,4S,6R)-4,6-bis(diaminomethylideneamino)-3-[(2R,3R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

677.3681 Da
Monoisotopic Mass

-9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.37538 234.7
[M+Na]+ 700.35732 228.3
[M-H]- 676.36082 230.2
[M+NH4]+ 695.40192 234.4
[M+K]+ 716.33126 243.7
[M+H-H2O]+ 660.36536 221.9
[M+HCOO]- 722.36630 235.2
[M+CH3COO]- 736.38195 238.5
[M+Na-2H]- 698.34277 284.0
[M]+ 677.36755 253.1
[M]- 677.36865 253.1
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.