CID 11821052

Ru60887

Structural Information

Molecular Formula
C45H83N3O10
SMILES
CCCCCCCCCCN1CCCC(C1)O/N=C/2\[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]2C)O)(C)O)CC)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C
InChI
InChI=1S/C45H83N3O10/c1-13-15-16-17-18-19-20-21-24-48-25-22-23-34(28-48)58-46-37-29(3)27-44(8,54-12)41(57-43-39(50)35(47(10)11)26-30(4)55-43)32(6)38(49)33(7)42(52)56-36(14-2)45(9,53)40(51)31(37)5/h29-36,39-41,43,50-51,53H,13-28H2,1-12H3/b46-37+/t29-,30-,31+,32+,33-,34?,35+,36-,39-,40-,41-,43+,44-,45-/m1/s1
InChIKey
XILNOVNKANSFJN-URVYPUTRSA-N
Compound name
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(1-decylpiperidin-3-yl)oxyimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

825.60785 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.61513 296.0
[M+Na]+ 848.59707 300.2
[M-H]- 824.60057 290.5
[M+NH4]+ 843.64167 295.3
[M+K]+ 864.57101 280.0
[M+H-H2O]+ 808.60511 276.6
[M+HCOO]- 870.60605 296.0
[M+CH3COO]- 884.62170 312.1
[M+Na-2H]- 846.58252 321.5
[M]+ 825.60730 302.5
[M]- 825.60840 302.5
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