CID 482113

Guanidino-kanamycin a

Structural Information

Molecular Formula
C22H44N12O11
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)CN=C(N)N)O)O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)N=C(N)N)O)N=C(N)N
InChI
InChI=1S/C22H44N12O11/c23-19(24)31-2-6-10(37)12(39)13(40)18(42-6)45-16-5(33-21(27)28)1-4(32-20(25)26)15(14(16)41)44-17-11(38)8(34-22(29)30)9(36)7(3-35)43-17/h4-18,35-41H,1-3H2,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14-,15+,16-,17-,18-/m1/s1
InChIKey
MZXZRPOFDMDNOW-KBTPCMGZSA-N
Compound name
2-[[(2S,3R,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(diaminomethylideneamino)-3-[(2S,3S,4R,5R,6S)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.32526 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.33254 235.8
[M+Na]+ 675.31448 230.5
[M-H]- 651.31798 230.7
[M+NH4]+ 670.35908 235.5
[M+K]+ 691.28842 243.7
[M+H-H2O]+ 635.32252 223.9
[M+HCOO]- 697.32346 236.5
[M+CH3COO]- 711.33911 240.0
[M+Na-2H]- 673.29993 281.2
[M]+ 652.32471 251.0
[M]- 652.32581 251.0
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.