CID 172879947

4'-imp-amikacin

Structural Information

Molecular Formula
C32H54N9O20P
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CNC6=O)O)O)O)O)N
InChI
InChI=1S/C32H54N9O20P/c33-2-1-11(43)28(51)40-10-3-9(35)24(23(50)25(10)60-31-19(46)15(36)17(44)13(5-42)58-31)59-32-22(49)20(47)26(12(4-34)57-32)61-62(53,54)55-6-14-18(45)21(48)30(56-14)41-8-39-16-27(41)37-7-38-29(16)52/h7-15,17-26,30-32,42-50H,1-6,33-36H2,(H,40,51)(H,53,54)(H,37,38,52)/t9-,10+,11-,12+,13+,14+,15-,17+,18+,19+,20+,21+,22+,23-,24+,25-,26+,30+,31+,32+/m0/s1
InChIKey
NWMFVVHNBFJQGD-BLFFSFLDSA-N
Compound name
[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-2-hydroxycyclohexyl]oxy-2-(aminomethyl)-4,5-dihydroxyoxan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

915.32227 Da
Monoisotopic Mass

-13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.32955 281.9
[M+Na]+ 938.31149 280.4
[M-H]- 914.31499 276.5
[M+NH4]+ 933.35609 280.9
[M+K]+ 954.28543 287.7
[M+H-H2O]+ 898.31953 271.5
[M+HCOO]- 960.32047 281.2
[M+CH3COO]- 974.33612 283.8
[M+Na-2H]- 936.29694 298.7
[M]+ 915.32172 282.2
[M]- 915.32282 282.2
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.