CID 172879953

4'-adenyltobramycin

Structural Information

Molecular Formula
C28H49N10O15P
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)CO)O)N)O)O)O[C@@H]3[C@@H](C[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)N)N
InChI
InChI=1S/C28H49N10O15P/c29-3-12-11(53-54(45,46)47-5-14-18(41)20(43)26(48-14)38-7-37-16-24(34)35-6-36-25(16)38)2-10(32)27(49-12)51-22-8(30)1-9(31)23(21(22)44)52-28-19(42)15(33)17(40)13(4-39)50-28/h6-15,17-23,26-28,39-44H,1-5,29-33H2,(H,45,46)(H2,34,35,36)/t8-,9+,10+,11-,12+,13+,14+,15-,17+,18+,19+,20+,21-,22+,23-,26+,27+,28+/m0/s1
InChIKey
DENDEGYWGZOPLE-SSNDPNLPSA-N
Compound name
[(2R,3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,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]oxyoxan-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

796.31165 Da
Monoisotopic Mass

-11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.31893 264.1
[M+Na]+ 819.30087 264.2
[M-H]- 795.30437 256.0
[M+NH4]+ 814.34547 263.4
[M+K]+ 835.27481 272.9
[M+H-H2O]+ 779.30891 253.8
[M+HCOO]- 841.30985 264.1
[M+CH3COO]- 855.32550 267.2
[M+Na-2H]- 817.28632 281.2
[M]+ 796.31110 268.1
[M]- 796.31220 268.1
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.