CID 9575619

(2s,3s,4r)-6-{13-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-[aza(3-phenoxypropoxy)methylene]-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy}-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl heptanoate

Structural Information

Molecular Formula
C53H90N2O15
SMILES
CCCCCCC(=O)O[C@H]1[C@@H](OC(C[C@@]1(C)OC)O[C@H]2[C@@H]([C@H](C(C[C@H](/C(=N\OCCCOC3=CC=CC=C3)/[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]2C)CC)(C)O)O)C)C)(C)O)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C
InChI
InChI=1S/C53H90N2O15/c1-15-17-18-22-26-41(56)68-48-37(8)66-42(31-52(48,10)62-14)69-45-35(6)47(70-50-44(57)39(55(12)13)29-33(4)65-50)51(9,60)30-32(3)43(54-64-28-23-27-63-38-24-20-19-21-25-38)34(5)46(58)53(11,61)40(16-2)67-49(59)36(45)7/h19-21,24-25,32-37,39-40,42,44-48,50,57-58,60-61H,15-18,22-23,26-31H2,1-14H3/b54-43+/t32-,33-,34+,35+,36-,37+,39+,40-,42?,44-,45+,46-,47-,48+,50+,51?,52-,53-/m1/s1
InChIKey
BXRVIBUQZKQOOM-FLOWQDDYSA-N
Compound name
[(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.6341 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.64138 316.1
[M+Na]+ 1017.6233 320.7
[M-H]- 993.62682 314.9
[M+NH4]+ 1012.6679 316.8
[M+K]+ 1033.5973 299.9
[M+H-H2O]+ 977.63136 299.1
[M+HCOO]- 1039.6323 317.1
[M+CH3COO]- 1053.6480 319.3
[M+Na-2H]- 1015.6088 347.0
[M]+ 994.63355 327.6
[M]- 994.63465 327.6
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.