CID 3009905

N-acetyltrityldihydrostreptomycin

Structural Information

Molecular Formula
C42H57N7O13
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)O)NCC(=O)C)(COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)O
InChI
InChI=1S/C42H57N7O13/c1-21(51)18-47-29-33(55)30(52)26(19-50)60-37(29)62-36-38(61-35-28(49-40(45)46)31(53)27(48-39(43)44)32(54)34(35)56)59-22(2)41(36,57)20-58-42(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,22,26-38,47,50,52-57H,18-20H2,1-2H3,(H4,43,44,48)(H4,45,46,49)/t22-,26-,27+,28-,29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,41+/m0/s1
InChIKey
NNRDFOIOCXJHDF-HVTHCBLBSA-N
Compound name
2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropylamino)oxan-2-yl]oxy-4-hydroxy-5-methyl-4-(trityloxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

867.4014 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.40868 289.8
[M+Na]+ 890.39062 292.8
[M-H]- 866.39412 290.3
[M+NH4]+ 885.43522 292.6
[M+K]+ 906.36456 296.2
[M+H-H2O]+ 850.39866 273.3
[M+HCOO]- 912.39960 292.7
[M+CH3COO]- 926.41525 295.1
[M+Na-2H]- 888.37607 324.7
[M]+ 867.40085 314.0
[M]- 867.40195 314.0
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

No patent data available for this compound.