CID 9575662

(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(5-phenylpentyloxy)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
C50H84N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCCCC2=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/C50H84N2O14/c1-15-38-50(11,58)43(55)31(4)40(51-60-25-21-17-20-24-36-22-18-16-19-23-36)29(2)27-48(9,57)44(66-47-41(54)37(52(12)13)26-30(3)61-47)32(5)42(33(6)46(56)64-38)65-39-28-49(10,59-14)45(34(7)62-39)63-35(8)53/h16,18-19,22-23,29-34,37-39,41-45,47,54-55,57-58H,15,17,20-21,24-28H2,1-14H3/b51-40+/t29-,30-,31+,32+,33-,34+,37+,38-,39+,41-,42+,43-,44-,45+,47+,48?,49-,50-/m1/s1
InChIKey
MBYWPQRMZOKMJR-NBYGTQSPSA-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-2-oxo-10-(5-phenylpentoxyimino)-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

936.5923 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.59958 307.5
[M+Na]+ 959.58152 312.4
[M-H]- 935.58502 306.3
[M+NH4]+ 954.62612 308.4
[M+K]+ 975.55546 291.9
[M+H-H2O]+ 919.58956 290.5
[M+HCOO]- 981.59050 308.8
[M+CH3COO]- 995.60615 311.2
[M+Na-2H]- 957.56697 338.3
[M]+ 936.59175 319.8
[M]- 936.59285 319.8
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.