CID 9575623

(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 benzoate

Structural Information

Molecular Formula
C53H82N2O15
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)C4=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/C53H82N2O15/c1-14-40-53(10,61)45(57)33(4)42(54-64-27-21-26-63-38-24-19-16-20-25-38)31(2)29-51(8,60)46(70-50-43(56)39(55(11)12)28-32(3)65-50)34(5)44(35(6)48(58)67-40)68-41-30-52(9,62-13)47(36(7)66-41)69-49(59)37-22-17-15-18-23-37/h15-20,22-25,31-36,39-41,43-47,50,56-57,60-61H,14,21,26-30H2,1-13H3/b54-42+/t31-,32-,33+,34+,35-,36+,39+,40-,41?,43-,44+,45-,46-,47+,50+,51?,52-,53-/m1/s1
InChIKey
RBCRQSVLNLUIPK-DNERCKDUSA-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

986.57153 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.57881 319.7
[M+Na]+ 1009.5607 325.5
[M-H]- 985.56425 319.6
[M+NH4]+ 1004.6054 321.1
[M+K]+ 1025.5347 304.4
[M+H-H2O]+ 969.56879 301.3
[M+HCOO]- 1031.5697 321.3
[M+CH3COO]- 1045.5854 323.3
[M+Na-2H]- 1007.5462 349.6
[M]+ 986.57098 335.4
[M]- 986.57208 335.4
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.