CID 9575628

(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 2-cyclohexylacetate

Structural Information

Molecular Formula
C54H90N2O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCOC2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC4CCCCC4)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C54H90N2O15/c1-14-41-54(10,62)47(59)34(4)44(55-65-27-21-26-64-39-24-19-16-20-25-39)32(2)30-52(8,61)48(71-51-45(58)40(56(11)12)28-33(3)66-51)35(5)46(36(6)50(60)68-41)70-43-31-53(9,63-13)49(37(7)67-43)69-42(57)29-38-22-17-15-18-23-38/h16,19-20,24-25,32-38,40-41,43,45-49,51,58-59,61-62H,14-15,17-18,21-23,26-31H2,1-13H3/b55-44+/t32-,33-,34+,35+,36-,37+,40+,41-,43?,45-,46+,47-,48-,49+,51+,52?,53-,54-/m1/s1
InChIKey
ZLOZCGHADYZYPT-ZHBATQLWSA-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] 2-cyclohexylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.6341 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.6414 325.7
[M+Na]+ 1029.6233 329.7
[M-H]- 1005.6268 324.0
[M+NH4]+ 1024.6679 326.1
[M+K]+ 1045.5973 310.0
[M+H-H2O]+ 989.63136 307.3
[M+HCOO]- 1051.6323 326.1
[M+CH3COO]- 1065.6480 328.1
[M+Na-2H]- 1027.6088 355.7
[M]+ 1006.6336 337.0
[M]- 1006.6346 337.0
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.