CID 9912913

Etimicin

Structural Information

Molecular Formula
C21H43N5O7
SMILES
CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N
InChI
InChI=1S/C21H43N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h10-20,25-29H,4-9,22-24H2,1-3H3/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
InChIKey
NZGMVSJQULXLHF-RAKCNUBFSA-N
Compound name
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

231
Patents

477.31625 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.32353 218.6
[M+Na]+ 500.30547 217.5
[M-H]- 476.30897 222.3
[M+NH4]+ 495.35007 221.7
[M+K]+ 516.27941 218.3
[M+H-H2O]+ 460.31351 209.9
[M+HCOO]- 522.31445 226.4
[M+CH3COO]- 536.33010 251.2
[M+Na-2H]- 498.29092 251.0
[M]+ 477.31570 209.5
[M]- 477.31680 209.5
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

No patent data available for this compound.