CID 9575655

(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(cyclohexylmethoxy)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
C46H82N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCC2CCCCC2)/[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/C46H82N2O14/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/h25-30,32-35,37-41,43,50-51,53-54H,15-24H2,1-14H3/b47-36+/t25-,26-,27+,28+,29-,30+,33+,34-,35+,37-,38+,39-,40-,41+,43+,44?,45-,46-/m1/s1
InChIKey
ALXFWSUSDBIQDI-OZHGPHONSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(cyclohexylmethoxyimino)-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-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

886.5766 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.58388 301.2
[M+Na]+ 909.56582 304.2
[M-H]- 885.56932 298.4
[M+NH4]+ 904.61042 301.1
[M+K]+ 925.53976 285.8
[M+H-H2O]+ 869.57386 284.6
[M+HCOO]- 931.57480 301.7
[M+CH3COO]- 945.59045 304.2
[M+Na-2H]- 907.55127 331.6
[M]+ 886.57605 308.9
[M]- 886.57715 308.9
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.