CID 9575595

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-decoxyimino-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
C47H88N2O13
SMILES
CCCCCCCCCCO/N=C/1\[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C)OC2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C
InChI
InChI=1S/C47H88N2O13/c1-15-17-18-19-20-21-22-23-24-57-48-37-28(3)26-45(9,54)42(62-44-38(50)34(49(12)13)25-29(4)58-44)31(6)39(61-36-27-46(10,56-14)41(52)33(8)59-36)32(7)43(53)60-35(16-2)47(11,55)40(51)30(37)5/h28-36,38-42,44,50-52,54-55H,15-27H2,1-14H3/b48-37+/t28-,29-,30+,31+,32-,33+,34+,35-,36?,38-,39+,40-,41+,42-,44+,45?,46-,47-/m1/s1
InChIKey
UQLPYUPPUHMMNT-KLDZVPDSSA-N
Compound name
(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-decoxyimino-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

888.62866 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.63594 293.9
[M+Na]+ 911.61788 298.1
[M-H]- 887.62138 290.5
[M+NH4]+ 906.66248 294.0
[M+K]+ 927.59182 279.2
[M+H-H2O]+ 871.62592 278.8
[M+HCOO]- 933.62686 294.8
[M+CH3COO]- 947.64251 321.5
[M+Na-2H]- 909.60333 325.1
[M]+ 888.62811 300.6
[M]- 888.62921 300.6
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.