CID 440097

Streptomycin 3''-phosphate(1+)

Structural Information

Molecular Formula
C21H40N7O15P
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)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)OP(=O)(O)O)NC)(C=O)O
InChI
InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(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
BFUAJTIVTIKBSB-GOUKQLAUSA-N
Compound name
[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

661.232 Da
Monoisotopic Mass

-11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.23928 236.6
[M+Na]+ 684.22122 234.8
[M-H]- 660.22472 234.0
[M+NH4]+ 679.26582 236.9
[M+K]+ 700.19516 243.3
[M+H-H2O]+ 644.22926 225.9
[M+HCOO]- 706.23020 238.4
[M+CH3COO]- 720.24585 242.1
[M+Na-2H]- 682.20667 268.6
[M]+ 661.23145 240.4
[M]- 661.23255 240.4
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

patents stripe