CID 3009903

N-acetylstreptomycin

Structural Information

Molecular Formula
C22H39N7O13
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)NC(=O)C)(C=O)O
InChI
InChI=1S/C22H39N7O13/c1-5-22(38,4-31)17(42-18-10(27-6(2)32)14(36)11(33)7(3-30)40-18)19(39-5)41-16-9(29-21(25)26)12(34)8(28-20(23)24)13(35)15(16)37/h4-5,7-19,30,33-38H,3H2,1-2H3,(H,27,32)(H4,23,24,28)(H4,25,26,29)/t5-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17-,18-,19-,22+/m0/s1
InChIKey
KFMPMFITKDXKQO-BWNFDNIBSA-N
Compound name
N-[(2S,3S,4S,5R,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.26056 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.26784 236.0
[M+Na]+ 632.24978 233.9
[M-H]- 608.25328 232.2
[M+NH4]+ 627.29438 236.4
[M+K]+ 648.22372 242.6
[M+H-H2O]+ 592.25782 224.9
[M+HCOO]- 654.25876 237.8
[M+CH3COO]- 668.27441 241.6
[M+Na-2H]- 630.23523 270.0
[M]+ 609.26001 246.9
[M]- 609.26111 246.9
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.