CID 172879951

4'-tmp-amikacin

Structural Information

Molecular Formula
C32H56N7O20P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](C[C@H]([C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)N)O)NC(=O)[C@H](CCN)O)N)CN)O
InChI
InChI=1S/C32H56N7O20P/c1-10-7-39(32(50)38-28(10)48)18-5-14(42)17(54-18)9-53-60(51,52)59-27-15(6-34)55-31(23(46)22(27)45)57-25-11(35)4-12(37-29(49)13(41)2-3-33)26(24(25)47)58-30-21(44)19(36)20(43)16(8-40)56-30/h7,11-27,30-31,40-47H,2-6,8-9,33-36H2,1H3,(H,37,49)(H,51,52)(H,38,48,50)/t11-,12+,13-,14-,15+,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26-,27+,30+,31+/m0/s1
InChIKey
ZMAKIMXQTUHEES-UFXHRQAQSA-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,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.3318 Da
Monoisotopic Mass

-12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.33908 281.4
[M+Na]+ 912.32102 279.5
[M-H]- 888.32452 278.0
[M+NH4]+ 907.36562 280.9
[M+K]+ 928.29496 284.9
[M+H-H2O]+ 872.32906 272.0
[M+HCOO]- 934.33000 281.4
[M+CH3COO]- 948.34565 284.1
[M+Na-2H]- 910.30647 307.6
[M]+ 889.33125 281.8
[M]- 889.33235 281.8
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.