CID 6450910

20-dihydro-20-o-phenyl desmycosin

Structural Information

Molecular Formula
C45H71NO14
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)O)N(C)C)O)CCOC3=CC=CC=C3)C)\C)COC4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
InChI
InChI=1S/C45H71NO14/c1-11-35-31(24-56-45-43(54-10)42(53-9)39(51)29(6)58-45)21-25(2)17-18-33(47)26(3)22-30(19-20-55-32-15-13-12-14-16-32)41(27(4)34(48)23-36(49)59-35)60-44-40(52)37(46(7)8)38(50)28(5)57-44/h12-18,21,26-31,34-35,37-45,48,50-52H,11,19-20,22-24H2,1-10H3/b18-17+,25-21+/t26-,27+,28-,29-,30+,31-,34-,35-,37+,38+,39-,40-,41-,42-,43-,44+,45?/m1/s1
InChIKey
HZIOKXAJYAYHND-BBJHFRLJSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-(2-phenoxyethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

849.4874 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.49468 311.4
[M+Na]+ 872.47662 316.0
[M-H]- 848.48012 308.3
[M+NH4]+ 867.52122 311.8
[M+K]+ 888.45056 299.2
[M+H-H2O]+ 832.48466 293.0
[M+HCOO]- 894.48560 312.1
[M+CH3COO]- 908.50125 310.5
[M+Na-2H]- 870.46207 336.2
[M]+ 849.48685 322.2
[M]- 849.48795 322.2
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

No patent data available for this compound.