CID 482114

Guanidino-kanamycin b

Structural Information

Molecular Formula
C23H47N15O10
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@@H]([C@H]([C@@H](O3)CN=C(N)N)O)O)N=C(N)N)N=C(N)N
InChI
InChI=1S/C23H47N15O10/c24-19(25)34-2-6-11(41)12(42)9(38-23(32)33)17(45-6)47-15-4(35-20(26)27)1-5(36-21(28)29)16(14(15)44)48-18-13(43)8(37-22(30)31)10(40)7(3-39)46-18/h4-18,39-44H,1-3H2,(H4,24,25,34)(H4,26,27,35)(H4,28,29,36)(H4,30,31,37)(H4,32,33,38)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14-,15+,16-,17+,18+/m0/s1
InChIKey
DYDOZOVJVUVAFG-MICHOZJUSA-N
Compound name
2-[(2S,3S,4R,5R,6S)-2-[(1S,2S,3R,4S,6R)-4,6-bis(diaminomethylideneamino)-3-[(2R,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-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

0
References

0
Patents

693.36304 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.37032 235.4
[M+Na]+ 716.35226 228.7
[M-H]- 692.35576 231.0
[M+NH4]+ 711.39686 234.9
[M+K]+ 732.32620 244.3
[M+H-H2O]+ 676.36030 222.9
[M+HCOO]- 738.36124 235.7
[M+CH3COO]- 752.37689 238.9
[M+Na-2H]- 714.33771 284.8
[M]+ 693.36249 251.6
[M]- 693.36359 251.6
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.