CID 9575612

(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-(2-phenylsulfanylethoxyimino)-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C45H76N2O13S
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCSC2=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/C45H76N2O13S/c1-14-33-45(10,53)38(49)27(4)35(46-55-20-21-61-31-18-16-15-17-19-31)25(2)23-43(8,52)40(60-42-36(48)32(47(11)12)22-26(3)56-42)28(5)37(29(6)41(51)58-33)59-34-24-44(9,54-13)39(50)30(7)57-34/h15-19,25-30,32-34,36-40,42,48-50,52-53H,14,20-24H2,1-13H3/b46-35+/t25-,26-,27+,28+,29-,30+,32+,33-,34?,36-,37+,38-,39+,40-,42+,43?,44-,45-/m1/s1
InChIKey
GFKGADCOGCZJMS-XSRJMBHRSA-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-(2-phenylsulfanylethoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.50684 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.51412 289.2
[M+Na]+ 907.49606 296.3
[M-H]- 883.49956 287.6
[M+NH4]+ 902.54066 291.0
[M+K]+ 923.47000 276.6
[M+H-H2O]+ 867.50410 274.0
[M+HCOO]- 929.50504 291.8
[M+CH3COO]- 943.52069 294.6
[M+Na-2H]- 905.48151 320.2
[M]+ 884.50629 304.7
[M]- 884.50739 304.7
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.