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 236.2
[M+Na]+ 650.29678 237.5
[M+NH4]+ 645.34138 238.6
[M+K]+ 666.27072 236.5
[M-H]- 626.30028 231.1
[M+Na-2H]- 648.28223 256.2
[M]+ 627.30701 236.8
[M]- 627.30811 236.8
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.