CID 172920752

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

Structural Information

Molecular Formula
C41H76N2O16
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[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)CO)O)(C)O
InChI
InChI=1S/C41H76N2O16/c1-14-29-41(9,50)35(47)27(20-44)31(42-54-21-53-16-15-51-12)22(2)18-39(7,49)36(59-38-32(45)28(43(10)11)17-23(3)55-38)24(4)33(25(5)37(48)57-29)58-30-19-40(8,52-13)34(46)26(6)56-30/h22-30,32-36,38,44-47,49-50H,14-21H2,1-13H3/b42-31+/t22-,23-,24+,25-,26+,27+,28+,29-,30+,32-,33+,34+,35-,36-,38+,39-,40-,41-/m1/s1
InChIKey
VHBBHSQACISTHQ-OHPYZRJUSA-N
Compound name
(3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.5195 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.526776 283.0
[M+Na]+ 875.508718 286.0
[M-H]- 851.512224 279.3
[M+NH4]+ 870.553323 282.7
[M+K]+ 891.482658 268.7
[M+H-H2O]+ 835.516760 268.7
[M+HCOO]- 897.517701 283.7
[M+CH3COO]- 911.533351 286.7
[M+Na-2H]- 873.494166 313.1
[M]+ 852.51895142 286.4
[M]- 852.52004858 286.4
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.