CID 3042747

3''-n-demethylgentamicin-c2

Structural Information

Molecular Formula
C19H39N5O7
SMILES
CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)N)O)N)N)N)N
InChI
InChI=1S/C19H39N5O7/c1-7(20)11-4-3-8(21)17(29-11)30-14-9(22)5-10(23)15(12(14)25)31-18-13(26)16(24)19(2,27)6-28-18/h7-18,25-27H,3-6,20-24H2,1-2H3
InChIKey
HHHQNSZMERXRKE-UHFFFAOYSA-N
Compound name
4-amino-2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyloxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.28494 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.29222 213.4
[M+Na]+ 472.27416 213.7
[M-H]- 448.27766 216.6
[M+NH4]+ 467.31876 217.1
[M+K]+ 488.24810 214.3
[M+H-H2O]+ 432.28220 205.3
[M+HCOO]- 494.28314 215.4
[M+CH3COO]- 508.29879 246.3
[M+Na-2H]- 470.25961 245.9
[M]+ 449.28439 224.8
[M]- 449.28549 224.8
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.