CID 9575636

[(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] nonanoate

Structural Information

Molecular Formula
C47H80N2O12
SMILES
CCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](C(C[C@H](/C(=N\OCCCOC2=CC=CC=C2)/[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)O)C)C)(C)O)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C
InChI
InChI=1S/C47H80N2O12/c1-12-14-15-16-17-21-25-38(50)60-41-33(6)43(61-45-40(51)36(49(10)11)28-31(4)58-45)46(8,54)29-30(3)39(48-57-27-22-26-56-35-23-19-18-20-24-35)32(5)42(52)47(9,55)37(13-2)59-44(53)34(41)7/h18-20,23-24,30-34,36-37,40-43,45,51-52,54-55H,12-17,21-22,25-29H2,1-11H3/b48-39+/t30-,31-,32+,33+,34-,36+,37-,40-,41+,42-,43-,45+,46?,47-/m1/s1
InChIKey
AMRGOEPTHNBZFZ-WPDJVOMYSA-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] nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.5711 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.57838 301.5
[M+Na]+ 887.56032 306.7
[M-H]- 863.56382 299.5
[M+NH4]+ 882.60492 302.1
[M+K]+ 903.53426 286.7
[M+H-H2O]+ 847.56836 281.7
[M+HCOO]- 909.56930 302.7
[M+CH3COO]- 923.58495 315.1
[M+Na-2H]- 885.54577 329.5
[M]+ 864.57055 313.5
[M]- 864.57165 313.5
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.