CID 9575696

[(2s,3s,4r,6r)-6-[[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-(3-cyclohexylpropoxyimino)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-[[(4-methoxyphenyl)methylamino]carbamoyloxy]-6-methyl-tetrahydropyran-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-dimethyl-tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C57H96N4O16
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)NNCC5=CC=C(C=C5)OC)(C)O)C)C)O)(C)O
InChI
InChI=1S/C57H96N4O16/c1-16-44-57(11,67)49(63)35(4)46(60-70-28-20-23-40-21-18-17-19-22-40)33(2)30-55(9,66)50(36(5)47(37(6)52(64)74-44)75-45-31-56(10,69-15)51(38(7)72-45)73-39(8)62)77-53-48(43(61(12)13)29-34(3)71-53)76-54(65)59-58-32-41-24-26-42(68-14)27-25-41/h24-27,33-38,40,43-45,47-51,53,58,63,66-67H,16-23,28-32H2,1-15H3,(H,59,65)/b60-46+/t33-,34-,35+,36+,37-,38+,43+,44-,45+,47+,48-,49-,50-,51+,53+,55?,56-,57-/m1/s1
InChIKey
NTCZOPYXDRGLRQ-HTJPDCCISA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[[(4-methoxyphenyl)methylamino]carbamoyloxy]-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

1092.6821 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.6894 344.3
[M+Na]+ 1115.6713 347.1
[M-H]- 1091.6748 343.7
[M+NH4]+ 1110.7159 344.7
[M+K]+ 1131.6453 328.9
[M+H-H2O]+ 1075.6794 325.4
[M+HCOO]- 1137.6803 344.2
[M+CH3COO]- 1151.6960 345.7
[M+Na-2H]- 1113.6568 378.5
[M]+ 1092.6816 358.2
[M]- 1092.6826 358.2
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.