CID 9575600

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-(2-cyclohexylethoxyimino)-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
C45H82N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCC2CCCCC2)/[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/C45H82N2O13/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/h25-34,36-40,42,48-50,52-53H,14-24H2,1-13H3/b46-35+/t25-,26-,27+,28+,29-,30+,32+,33-,34?,36-,37+,38-,39+,40-,42+,43?,44-,45-/m1/s1
InChIKey
NIQQHUWSDLBJBS-XSRJMBHRSA-N
Compound name
(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(2-cyclohexylethoxyimino)-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

858.58167 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.58895 296.6
[M+Na]+ 881.57089 300.1
[M-H]- 857.57439 292.6
[M+NH4]+ 876.61549 296.4
[M+K]+ 897.54483 282.6
[M+H-H2O]+ 841.57893 280.2
[M+HCOO]- 903.57987 297.1
[M+CH3COO]- 917.59552 299.7
[M+Na-2H]- 879.55634 326.7
[M]+ 858.58112 303.0
[M]- 858.58222 303.0
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.