CID 9575658

(2s,3s,4r,6r)-6-{13-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-[aza(phenylmethoxy)methylene]-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy}-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl acetate

Structural Information

Molecular Formula
C46H76N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCC2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(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/C46H76N2O14/c1-15-34-46(11,54)39(51)27(4)36(47-56-24-32-19-17-16-18-20-32)25(2)22-44(9,53)40(62-43-37(50)33(48(12)13)21-26(3)57-43)28(5)38(29(6)42(52)60-34)61-35-23-45(10,55-14)41(30(7)58-35)59-31(8)49/h16-20,25-30,33-35,37-41,43,50-51,53-54H,15,21-24H2,1-14H3/b47-36+/t25-,26-,27+,28+,29-,30+,33+,34-,35+,37-,38+,39-,40-,41+,43+,44?,45-,46-/m1/s1
InChIKey
WPWCEZCHPJJBAL-OZHGPHONSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(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-3,5,7,9,11,13-hexamethyl-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.52966 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.53694 298.0
[M+Na]+ 903.51888 302.8
[M-H]- 879.52238 296.7
[M+NH4]+ 898.56348 298.9
[M+K]+ 919.49282 282.8
[M+H-H2O]+ 863.52692 281.3
[M+HCOO]- 925.52786 299.6
[M+CH3COO]- 939.54351 302.2
[M+Na-2H]- 901.50433 328.4
[M]+ 880.52911 310.1
[M]- 880.53021 310.1
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.