CID 129626639

4'-adenylkanamycin a

Structural Information

Molecular Formula
C28H48N9O17P
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)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)N
InChI
InChI=1S/C28H48N9O17P/c29-2-9-23(54-55(46,47)48-4-11-15(40)18(43)26(49-11)37-6-36-13-24(33)34-5-35-25(13)37)17(42)19(44)28(50-9)53-22-8(31)1-7(30)21(20(22)45)52-27-16(41)12(32)14(39)10(3-38)51-27/h5-12,14-23,26-28,38-45H,1-4,29-32H2,(H,46,47)(H2,33,34,35)/t7-,8+,9-,10-,11-,12+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,26-,27-,28-/m1/s1
InChIKey
KPFLALOLAYOJLY-OEGPVOQTSA-N
Compound name
[(2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-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

813.2906 Da
Monoisotopic Mass

-12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.29788 265.7
[M+Na]+ 836.27982 265.8
[M-H]- 812.28332 258.1
[M+NH4]+ 831.32442 264.9
[M+K]+ 852.25376 273.5
[M+H-H2O]+ 796.28786 256.2
[M+HCOO]- 858.28880 265.7
[M+CH3COO]- 872.30445 268.7
[M+Na-2H]- 834.26527 281.1
[M]+ 813.29005 267.1
[M]- 813.29115 267.1
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.