CID 9575603

(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-phenethyloxyimino-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C45H76N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCC2=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/C45H76N2O13/c1-14-33-45(10,53)38(49)27(4)35(46-55-21-20-31-18-16-15-17-19-31)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
JTXZNLADWDGDOY-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-phenylethoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

852.5347 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.54198 293.7
[M+Na]+ 875.52392 299.0
[M-H]- 851.52742 291.3
[M+NH4]+ 870.56852 294.6
[M+K]+ 891.49786 280.0
[M+H-H2O]+ 835.53196 277.3
[M+HCOO]- 897.53290 295.3
[M+CH3COO]- 911.54855 298.0
[M+Na-2H]- 873.50937 323.7
[M]+ 852.53415 304.5
[M]- 852.53525 304.5
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.