CID 9575684

(2s,3s,4r,6r)-6-[13-((2s,4s,3r,6r)-4-(dimethylamino)-6-methyl-3-{n-[benzylamino]carbamoyloxy}(2h-3,4,5,6-tetrahydropyran-2-yloxy))(1s,5s,6s,8s,2r,7r,10r,12r,13r,14r)-9-[aza(3-cyclohexylpropoxy)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
C56H94N4O15
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=CC=C5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C56H94N4O15/c1-15-43-56(11,66)48(62)35(4)45(59-68-28-22-27-40-23-18-16-19-24-40)33(2)30-54(9,65)49(36(5)46(37(6)51(63)72-43)73-44-31-55(10,67-14)50(38(7)70-44)71-39(8)61)75-52-47(42(60(12)13)29-34(3)69-52)74-53(64)58-57-32-41-25-20-17-21-26-41/h17,20-21,25-26,33-38,40,42-44,46-50,52,57,62,65-66H,15-16,18-19,22-24,27-32H2,1-14H3,(H,58,64)/b59-45+/t33-,34-,35+,36+,37-,38+,42+,43-,44+,46+,47-,48-,49-,50+,52+,54?,55-,56-/m1/s1
InChIKey
ZAGJWDZBLLBAJG-FTGOKGIWSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-[(benzylamino)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

1062.6715 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.6788 341.4
[M+Na]+ 1085.6607 344.1
[M-H]- 1061.6642 340.4
[M+NH4]+ 1080.7053 341.7
[M+K]+ 1101.6347 326.3
[M+H-H2O]+ 1045.6688 321.9
[M+HCOO]- 1107.6697 341.3
[M+CH3COO]- 1121.6854 342.8
[M+Na-2H]- 1083.6462 375.0
[M]+ 1062.6710 355.8
[M]- 1062.6720 355.8
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.