CID 172879938

4'-cytidylamikacin

Structural Information

Molecular Formula
C31H55N8O20P
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=CC(=NC5=O)N)O)O)O)O)N
InChI
InChI=1S/C31H55N8O20P/c32-3-1-11(41)27(49)37-10-5-9(34)24(23(48)25(10)58-29-19(44)16(36)17(42)13(7-40)56-29)57-30-22(47)20(45)26(12(6-33)55-30)59-60(51,52)53-8-14-18(43)21(46)28(54-14)39-4-2-15(35)38-31(39)50/h2,4,9-14,16-26,28-30,40-48H,1,3,5-8,32-34,36H2,(H,37,49)(H,51,52)(H2,35,38,50)/t9-,10+,11-,12+,13+,14+,16-,17+,18+,19+,20+,21+,22+,23-,24+,25-,26+,28+,29+,30+/m0/s1
InChIKey
LPRKWXQNJCROQK-ZMYZKUPWSA-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-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.327 Da
Monoisotopic Mass

-14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.33428 281.4
[M+Na]+ 913.31622 279.1
[M-H]- 889.31972 277.8
[M+NH4]+ 908.36082 280.8
[M+K]+ 929.29016 286.3
[M+H-H2O]+ 873.32426 271.9
[M+HCOO]- 935.32520 281.2
[M+CH3COO]- 949.34085 283.9
[M+Na-2H]- 911.30167 309.4
[M]+ 890.32645 281.7
[M]- 890.32755 281.7
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.