CID 172879919

4'-amp-framycetin

Structural Information

Molecular Formula
C33H58N11O19P
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)N)O[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)CN)O)O)N)O)O)N
InChI
InChI=1S/C33H58N11O19P/c34-2-10-18(47)20(49)14(38)31(57-10)61-25-12(4-45)59-33(23(25)52)62-27-17(46)8(36)1-9(37)24(27)60-32-15(39)21(50)26(11(3-35)58-32)63-64(53,54)55-5-13-19(48)22(51)30(56-13)44-7-43-16-28(40)41-6-42-29(16)44/h6-15,17-27,30-33,45-52H,1-5,34-39H2,(H,53,54)(H2,40,41,42)/t8-,9+,10+,11-,12-,13-,14-,15-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,30-,31-,32-,33+/m1/s1
InChIKey
KAVRUAWMHDMTPX-CSJDJWCWSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-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

943.3648 Da
Monoisotopic Mass

-14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.37208 289.3
[M+Na]+ 966.35402 289.0
[M-H]- 942.35752 284.0
[M+NH4]+ 961.39862 289.3
[M+K]+ 982.32796 302.9
[M+H-H2O]+ 926.36206 282.2
[M+HCOO]- 988.36300 289.2
[M+CH3COO]- 1002.3787 291.4
[M+Na-2H]- 964.33947 308.5
[M]+ 943.36425 291.0
[M]- 943.36535 291.0
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.