CID 9575680

[(2s,3s,4r,6r)-6-[[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-3-[(cyclohexylamino)carbamoyloxy]-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-10-(3-cyclohexylpropoxyimino)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C55H98N4O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2CCCCC2)/[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)OC(=O)NNC5CCCCC5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C55H98N4O15/c1-15-42-55(11,65)47(61)34(4)44(58-67-28-22-25-39-23-18-16-19-24-39)32(2)30-53(9,64)48(74-51-46(41(59(12)13)29-33(3)68-51)73-52(63)57-56-40-26-20-17-21-27-40)35(5)45(36(6)50(62)71-42)72-43-31-54(10,66-14)49(37(7)69-43)70-38(8)60/h32-37,39-43,45-49,51,56,61,64-65H,15-31H2,1-14H3,(H,57,63)/b58-44+/t32-,33-,34+,35+,36-,37+,41+,42-,43+,45+,46-,47-,48-,49+,51+,53?,54-,55-/m1/s1
InChIKey
JPIUZMAXZCEXKT-XMVYRLOCSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-[(cyclohexylamino)carbamoyloxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-(3-cyclohexylpropoxyimino)-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

1054.7029 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.7102 342.2
[M+Na]+ 1077.6921 343.2
[M-H]- 1053.6956 339.6
[M+NH4]+ 1072.7367 341.5
[M+K]+ 1093.6661 327.0
[M+H-H2O]+ 1037.7002 322.8
[M+HCOO]- 1099.7011 341.1
[M+CH3COO]- 1113.7168 342.6
[M+Na-2H]- 1075.6776 375.6
[M]+ 1054.7024 352.2
[M]- 1054.7034 352.2
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.