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

1
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

patents stripe