CID 9575608

(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-phenoxypropoxyimino)-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C46H78N2O14
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)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/C46H78N2O14/c1-14-34-46(10,54)39(50)28(4)36(47-57-22-18-21-56-32-19-16-15-17-20-32)26(2)24-44(8,53)41(62-43-37(49)33(48(11)12)23-27(3)58-43)29(5)38(30(6)42(52)60-34)61-35-25-45(9,55-13)40(51)31(7)59-35/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
RQPQLCUYFMKBQU-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-phenoxypropoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

882.5453 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.55258 297.8
[M+Na]+ 905.53452 302.8
[M-H]- 881.53802 295.4
[M+NH4]+ 900.57912 298.4
[M+K]+ 921.50846 283.7
[M+H-H2O]+ 865.54256 281.4
[M+HCOO]- 927.54350 299.1
[M+CH3COO]- 941.55915 301.7
[M+Na-2H]- 903.51997 327.7
[M]+ 882.54475 307.7
[M]- 882.54585 307.7
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.