CID 9575599

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-(cyclohexylmethoxyimino)-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-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C44H80N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCC2CCCCC2)/[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/C44H80N2O13/c1-14-32-44(10,52)37(48)26(4)34(45-54-23-30-18-16-15-17-19-30)24(2)21-42(8,51)39(59-41-35(47)31(46(11)12)20-25(3)55-41)27(5)36(28(6)40(50)57-32)58-33-22-43(9,53-13)38(49)29(7)56-33/h24-33,35-39,41,47-49,51-52H,14-23H2,1-13H3/b45-34+/t24-,25-,26+,27+,28-,29+,31+,32-,33?,35-,36+,37-,38+,39-,41+,42?,43-,44-/m1/s1
InChIKey
BCXCJGQKKAHTKD-DQFJGVTJSA-N
Compound name
(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(cyclohexylmethoxyimino)-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-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

844.56604 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.57332 294.2
[M+Na]+ 867.55526 297.6
[M-H]- 843.55876 290.2
[M+NH4]+ 862.59986 294.0
[M+K]+ 883.52920 280.3
[M+H-H2O]+ 827.56330 277.8
[M+HCOO]- 889.56424 294.7
[M+CH3COO]- 903.57989 297.4
[M+Na-2H]- 865.54071 324.1
[M]+ 844.56549 300.5
[M]- 844.56659 300.5
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.