CID 9575666

(2s,3s,4r,6r)-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[2-(methylphenylamino)ethoxy]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 acetate

Structural Information

Molecular Formula
C48H81N3O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCN(C)C2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C48H81N3O14/c1-16-36-48(11,57)41(54)29(4)38(49-59-23-22-51(14)34-20-18-17-19-21-34)27(2)25-46(9,56)42(65-45-39(53)35(50(12)13)24-28(3)60-45)30(5)40(31(6)44(55)63-36)64-37-26-47(10,58-15)43(32(7)61-37)62-33(8)52/h17-21,27-32,35-37,39-43,45,53-54,56-57H,16,22-26H2,1-15H3/b49-38+/t27-,28-,29+,30+,31-,32+,35+,36-,37+,39-,40+,41-,42-,43+,45+,46?,47-,48-/m1/s1
InChIKey
YOMPIUOUXFWYBE-FXMMUECYSA-N
Compound name
[(2S,3S,4R,6R)-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-10-[2-(N-methylanilino)ethoxyimino]-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

923.57184 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.57912 310.3
[M+Na]+ 946.56106 314.5
[M-H]- 922.56456 309.8
[M+NH4]+ 941.60566 311.3
[M+K]+ 962.53500 294.9
[M+H-H2O]+ 906.56910 292.9
[M+HCOO]- 968.57004 311.7
[M+CH3COO]- 982.58569 313.9
[M+Na-2H]- 944.54651 342.9
[M]+ 923.57129 325.5
[M]- 923.57239 325.5
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.