CID 146014767

6-o-adenylylstreptomycin

Structural Information

Molecular Formula
C31H51N12O18P
SMILES
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)N=C(N)N)O)N=C(N)N)O[C@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)NC)(C=O)O
InChI
InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(60-27-13(37-2)18(49)15(46)9(3-44)58-27)28(56-8)59-21-11(41-29(33)34)17(48)12(42-30(35)36)22(20(21)51)61-62(53,54)55-4-10-16(47)19(50)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11-,12+,13-,15-,16+,17-,18-,19+,20-,21+,22-,23-,26+,27-,28-,31+/m0/s1
InChIKey
WTARMSKPYZJSQR-ZJVZNLSDSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

910.3182 Da
Monoisotopic Mass

-12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.32548 277.6
[M+Na]+ 933.30742 282.7
[M+NH4]+ 928.35202 282.5
[M+K]+ 949.28136 280.5
[M-H]- 909.31092 276.7
[M+Na-2H]- 931.29287 287.1
[M]+ 910.31765 281.2
[M]- 910.31875 281.2
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.