CID 9575644

[(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] 2-(2-pyridyl)acetate

Structural Information

Molecular Formula
C45H69N3O12
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)CC3=CC=CC=N3)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/C45H69N3O12/c1-11-35-45(8,54)40(51)29(4)37(47-56-23-17-22-55-33-19-13-12-14-20-33)27(2)26-44(7,53)41(60-43-38(50)34(48(9)10)24-28(3)57-43)30(5)39(31(6)42(52)58-35)59-36(49)25-32-18-15-16-21-46-32/h12-16,18-21,27-31,34-35,38-41,43,50-51,53-54H,11,17,22-26H2,1-10H3/b47-37+/t27-,28-,29+,30+,31-,34+,35-,38-,39+,40-,41-,43+,44?,45-/m1/s1
InChIKey
VVMNQQDHTSESBP-ZXIJVMMDSA-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] 2-pyridin-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.4881 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.49538 298.1
[M+Na]+ 866.47732 304.1
[M-H]- 842.48082 295.6
[M+NH4]+ 861.52192 298.9
[M+K]+ 882.45126 283.0
[M+H-H2O]+ 826.48536 276.7
[M+HCOO]- 888.48630 299.5
[M+CH3COO]- 902.50195 309.3
[M+Na-2H]- 864.46277 322.6
[M]+ 843.48755 313.2
[M]- 843.48865 313.2
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.