CID 172943810

(3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-14-(1-hydroxyethyl)-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C41H76N2O16
SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]2(C)O)C)C)O)(C)O)C(C)O)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O)N(C)C
InChI
InChI=1S/C41H76N2O16/c1-21-18-39(8,49)35(59-38-31(45)28(43(11)12)17-22(2)55-38)24(4)32(57-29-19-40(9,52-14)34(47)27(7)56-29)25(5)37(48)58-36(26(6)44)41(10,50)33(46)23(3)30(21)42-54-20-53-16-15-51-13/h21-29,31-36,38,44-47,49-50H,15-20H2,1-14H3/b42-30+/t21-,22-,23+,24+,25-,26?,27+,28+,29+,31-,32+,33-,34+,35-,36-,38+,39-,40-,41+/m1/s1
InChIKey
LCHHXIJTLWPSHF-YOSYHGRMSA-N
Compound name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-14-(1-hydroxyethyl)-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.5195 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.526776 284.0
[M+Na]+ 875.508718 286.8
[M-H]- 851.512224 281.2
[M+NH4]+ 870.553323 283.9
[M+K]+ 891.482658 269.4
[M+H-H2O]+ 835.516760 269.4
[M+HCOO]- 897.517701 284.9
[M+CH3COO]- 911.533351 287.9
[M+Na-2H]- 873.494166 314.9
[M]+ 852.51895142 289.4
[M]- 852.52004858 289.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.