CID 131016

Sch 38516

Structural Information

Molecular Formula
C24H46N2O5
SMILES
CC[C@@H]1CCCNC(=O)[C@@H](CCC[C@@H](CC[C@H]1O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)N)O)C)CC
InChI
InChI=1S/C24H46N2O5/c1-5-17-11-8-14-26-23(29)18(6-2)10-7-9-15(3)12-13-19(17)31-24-22(28)20(25)21(27)16(4)30-24/h15-22,24,27-28H,5-14,25H2,1-4H3,(H,26,29)/t15-,16-,17+,18+,19+,20+,21+,22+,24-/m0/s1
InChIKey
MJDWUOZLTDXLJL-PEFIXUBVSA-N
Compound name
(3R,7S,10R,11R)-10-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,11-diethyl-7-methyl-azacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

442.34067 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.34795 209.5
[M+Na]+ 465.32989 214.4
[M+NH4]+ 460.37449 211.8
[M+K]+ 481.30383 211.0
[M-H]- 441.33339 212.0
[M+Na-2H]- 463.31534 207.0
[M]+ 442.34012 209.9
[M]- 442.34122 209.9
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

patents stripe