CID 9575627

(2s,3s,4r)-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(3-phenoxypropoxy)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 5-phenylpentanoate

Structural Information

Molecular Formula
C57H90N2O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCOC2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CCCCC4=CC=CC=C4)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C57H90N2O15/c1-14-44-57(10,65)50(62)37(4)47(58-68-31-23-30-67-42-27-19-16-20-28-42)35(2)33-55(8,64)51(74-54-48(61)43(59(11)12)32-36(3)69-54)38(5)49(39(6)53(63)71-44)73-46-34-56(9,66-13)52(40(7)70-46)72-45(60)29-22-21-26-41-24-17-15-18-25-41/h15-20,24-25,27-28,35-40,43-44,46,48-52,54,61-62,64-65H,14,21-23,26,29-34H2,1-13H3/b58-47+/t35-,36-,37+,38+,39-,40+,43+,44-,46?,48-,49+,50-,51-,52+,54+,55?,56-,57-/m1/s1
InChIKey
GTNHYAMABTXCBK-MGVVEVGGSA-N
Compound name
[(2S,3S,4R)-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-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 5-phenylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1042.6342 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.6415 328.9
[M+Na]+ 1065.6234 334.7
[M-H]- 1041.6269 328.8
[M+NH4]+ 1060.6680 330.3
[M+K]+ 1081.5974 313.1
[M+H-H2O]+ 1025.6315 310.2
[M+HCOO]- 1087.6324 330.2
[M+CH3COO]- 1101.6481 332.0
[M+Na-2H]- 1063.6089 359.2
[M]+ 1042.6337 344.7
[M]- 1042.6347 344.7
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.