CID 216268

Etisomicin

Structural Information

Molecular Formula
C20H39N5O7
SMILES
CCN[C@H]1[C@@H]([C@@H](OC[C@@]1(C)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O
InChI
InChI=1S/C20H39N5O7/c1-3-25-17-14(27)19(29-8-20(17,2)28)32-16-12(24)6-11(23)15(13(16)26)31-18-10(22)5-4-9(7-21)30-18/h4,10-19,25-28H,3,5-8,21-24H2,1-2H3/t10-,11+,12-,13+,14+,15-,16+,17+,18-,19+,20-/m1/s1
InChIKey
KOBHYGXJFZRQFP-XWXOKSHGSA-N
Compound name
(2S,3S,4S,5S)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-4-(ethylamino)-5-methyloxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

461.28494 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.29222 214.8
[M+Na]+ 484.27416 215.1
[M-H]- 460.27766 218.7
[M+NH4]+ 479.31876 218.3
[M+K]+ 500.24810 215.6
[M+H-H2O]+ 444.28220 206.0
[M+HCOO]- 506.28314 223.7
[M+CH3COO]- 520.29879 247.6
[M+Na-2H]- 482.25961 247.2
[M]+ 461.28439 205.8
[M]- 461.28549 205.8
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