CID 439445

Dihydrostreptomycin 6-phosphate(1+)

Structural Information

Molecular Formula
C21H42N7O15P
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)(CO)O
InChI
InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1
InChIKey
DCRWHJGCOKPJBN-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-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

42
Patents

663.2477 Da
Monoisotopic Mass

-11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.25498 237.1
[M+Na]+ 686.23692 235.3
[M-H]- 662.24042 234.3
[M+NH4]+ 681.28152 237.4
[M+K]+ 702.21086 244.4
[M+H-H2O]+ 646.24496 226.5
[M+HCOO]- 708.24590 238.8
[M+CH3COO]- 722.26155 242.6
[M+Na-2H]- 684.22237 269.3
[M]+ 663.24715 240.5
[M]- 663.24825 240.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe