CID 11953799

Dihydrostreptomycin 3'alpha,6-bisphosphate(1-)

Structural Information

Molecular Formula
C21H43N7O18P2
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)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(COP(=O)(O)O)O
InChI
InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1
InChIKey
ZDDYYKRGKUKSLN-TWBNDLJKSA-N
Compound name
[(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-hydroxy-5-methyl-4-(phosphonooxymethyl)oxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.214 Da
Monoisotopic Mass

-12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.22128 243.2
[M+Na]+ 766.20322 241.3
[M-H]- 742.20672 242.8
[M+NH4]+ 761.24782 243.5
[M+K]+ 782.17716 249.5
[M+H-H2O]+ 726.21126 232.8
[M+HCOO]- 788.21220 244.9
[M+CH3COO]- 802.22785 248.5
[M+Na-2H]- 764.18867 274.3
[M]+ 743.21345 240.0
[M]- 743.21455 240.0
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.