CID 9575604

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(3-phenylpropoxyimino)-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C46H78N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2=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)O)(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/C46H78N2O13/c1-14-34-46(10,54)39(50)28(4)36(47-56-22-18-21-32-19-16-15-17-20-32)26(2)24-44(8,53)41(61-43-37(49)33(48(11)12)23-27(3)57-43)29(5)38(30(6)42(52)59-34)60-35-25-45(9,55-13)40(51)31(7)58-35/h15-17,19-20,26-31,33-35,37-41,43,49-51,53-54H,14,18,21-25H2,1-13H3/b47-36+/t26-,27-,28+,29+,30-,31+,33+,34-,35?,37-,38+,39-,40+,41-,43+,44?,45-,46-/m1/s1
InChIKey
AEGZDXXTWPNFLK-VHRILXMQSA-N
Compound name
(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-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(3-phenylpropoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.5504 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.55768 296.2
[M+Na]+ 889.53962 301.4
[M-H]- 865.54312 293.7
[M+NH4]+ 884.58422 297.0
[M+K]+ 905.51356 282.3
[M+H-H2O]+ 849.54766 279.6
[M+HCOO]- 911.54860 297.7
[M+CH3COO]- 925.56425 300.3
[M+Na-2H]- 887.52507 326.3
[M]+ 866.54985 307.0
[M]- 866.55095 307.0
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.