CID 9575640

[(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] 3-phenylpropanoate

Structural Information

Molecular Formula
C47H72N2O12
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)CCC3=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/C47H72N2O12/c1-11-37-47(8,55)42(52)31(4)39(48-57-26-18-25-56-35-21-16-13-17-22-35)29(2)28-46(7,54)43(61-45-40(51)36(49(9)10)27-30(3)58-45)32(5)41(33(6)44(53)59-37)60-38(50)24-23-34-19-14-12-15-20-34/h12-17,19-22,29-33,36-37,40-43,45,51-52,54-55H,11,18,23-28H2,1-10H3/b48-39+/t29-,30-,31+,32+,33-,36+,37-,40-,41+,42-,43-,45+,46?,47-/m1/s1
InChIKey
HIKMTTITRVHYTB-OPGYWUMISA-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] 3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.50854 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.51582 303.9
[M+Na]+ 879.49776 310.3
[M-H]- 855.50126 302.9
[M+NH4]+ 874.54236 305.3
[M+K]+ 895.47170 290.0
[M+H-H2O]+ 839.50580 282.7
[M+HCOO]- 901.50674 305.7
[M+CH3COO]- 915.52239 312.0
[M+Na-2H]- 877.48321 331.0
[M]+ 856.50799 320.2
[M]- 856.50909 320.2
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.