CID 3077909

1-n-(4-guanidino-2-hydroxybutyryl)kanamycin

Structural Information

Molecular Formula
C23H45N7O13
SMILES
C1C(C(C(C(C1NC(=O)C(CCN=C(N)N)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N
InChI
InChI=1S/C23H45N7O13/c24-4-9-13(34)15(36)16(37)22(40-9)42-18-6(25)3-7(30-20(39)8(32)1-2-29-23(27)28)19(17(18)38)43-21-14(35)11(26)12(33)10(5-31)41-21/h6-19,21-22,31-38H,1-5,24-26H2,(H,30,39)(H4,27,28,29)
InChIKey
PCDXBNGWHHWXAO-UHFFFAOYSA-N
Compound name
N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.30756 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.31484 236.7
[M+Na]+ 650.29678 233.6
[M-H]- 626.30028 230.6
[M+NH4]+ 645.34138 236.3
[M+K]+ 666.27072 241.7
[M+H-H2O]+ 610.30482 225.6
[M+HCOO]- 672.30576 237.7
[M+CH3COO]- 686.32141 241.5
[M+Na-2H]- 648.28223 274.3
[M]+ 627.30701 246.9
[M]- 627.30811 246.9
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.