CID 21677480

Nebramycin iv

Structural Information

Molecular Formula
C19H38N6O11
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)N)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N
InChI
InChI=1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
InChIKey
XCSTZNJIQFIVPE-FQSMHNGLSA-N
Compound name
[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

526.2598 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.26708 220.5
[M+Na]+ 549.24902 219.3
[M-H]- 525.25252 212.8
[M+NH4]+ 544.29362 220.3
[M+K]+ 565.22296 226.2
[M+H-H2O]+ 509.25706 210.5
[M+HCOO]- 571.25800 222.2
[M+CH3COO]- 585.27365 226.4
[M+Na-2H]- 547.23447 255.3
[M]+ 526.25925 229.7
[M]- 526.26035 229.7
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