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

95
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 215.8
[M+Na]+ 500.30547 216.4
[M+NH4]+ 495.35007 218.5
[M+K]+ 516.27941 214.6
[M-H]- 476.30897 221.0
[M+Na-2H]- 498.29092 212.8
[M]+ 477.31570 216.4
[M]- 477.31680 216.4
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

patents stripe