CID 3050050

1-n-((s)-4-amino-2-hydroxybutyryl)-3'-deoxykanamycin c hydrate

Structural Information

Molecular Formula
C22H43N5O12
SMILES
C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CO)O)N)N
InChI
InChI=1S/C22H43N5O12/c23-2-1-10(30)20(35)27-9-3-7(24)18(38-21-8(25)4-11(31)12(5-28)36-21)17(34)19(9)39-22-16(33)14(26)15(32)13(6-29)37-22/h7-19,21-22,28-34H,1-6,23-26H2,(H,27,35)
InChIKey
GKAHEHHIPOWJSN-UHFFFAOYSA-N
Compound name
4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.29083 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.29811 228.7
[M+Na]+ 592.28005 229.3
[M+NH4]+ 587.32465 229.7
[M+K]+ 608.25399 229.5
[M-H]- 568.28355 222.1
[M+Na-2H]- 590.26550 246.7
[M]+ 569.29028 227.7
[M]- 569.29138 227.7
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.