CID 172879987

4'-adenylamikacin

Structural Information

Molecular Formula
C32H55N10O19P
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=C(N=CN=C65)N)O)O)O)O)N
InChI
InChI=1S/C32H55N10O19P/c33-2-1-11(44)29(52)41-10-3-9(35)24(23(51)25(10)60-31-19(47)15(36)17(45)13(5-43)58-31)59-32-22(50)20(48)26(12(4-34)57-32)61-62(53,54)55-6-14-18(46)21(49)30(56-14)42-8-40-16-27(37)38-7-39-28(16)42/h7-15,17-26,30-32,43-51H,1-6,33-36H2,(H,41,52)(H,53,54)(H2,37,38,39)/t9-,10+,11-,12+,13+,14+,15-,17+,18+,19+,20+,21+,22+,23-,24+,25-,26+,30+,31+,32+/m0/s1
InChIKey
YMEQILZVUWHONY-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)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.33826 Da
Monoisotopic Mass

-13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.34554 284.3
[M+Na]+ 937.32748 282.8
[M-H]- 913.33098 278.7
[M+NH4]+ 932.37208 283.4
[M+K]+ 953.30142 291.2
[M+H-H2O]+ 897.33552 273.7
[M+HCOO]- 959.33646 283.6
[M+CH3COO]- 973.35211 286.1
[M+Na-2H]- 935.31293 303.3
[M]+ 914.33771 286.1
[M]- 914.33881 286.1
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.