CID 9575638

[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] benzoate

Structural Information

Molecular Formula
C45H68N2O12
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)OC(=O)C3=CC=CC=C3)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/C45H68N2O12/c1-11-35-45(8,53)39(49)29(4)36(46-55-24-18-23-54-33-21-16-13-17-22-33)27(2)26-44(7,52)40(59-43-37(48)34(47(9)10)25-28(3)56-43)30(5)38(31(6)41(50)57-35)58-42(51)32-19-14-12-15-20-32/h12-17,19-22,27-31,34-35,37-40,43,48-49,52-53H,11,18,23-26H2,1-10H3/b46-36+/t27-,28-,29+,30+,31-,34+,35-,37-,38+,39-,40-,43+,44?,45-/m1/s1
InChIKey
HOHCETRRWMRXNL-AEEZZAQHSA-N
Compound name
[(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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.47723 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.48451 298.9
[M+Na]+ 851.46645 305.3
[M-H]- 827.46995 297.9
[M+NH4]+ 846.51105 300.3
[M+K]+ 867.44039 285.3
[M+H-H2O]+ 811.47449 277.8
[M+HCOO]- 873.47543 300.9
[M+CH3COO]- 887.49108 307.0
[M+Na-2H]- 849.45190 325.8
[M]+ 828.47668 315.1
[M]- 828.47778 315.1
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.