CID 9575624

(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 2-phenylacetate

Structural Information

Molecular Formula
C54H84N2O15
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)CC4=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/C54H84N2O15/c1-14-41-54(10,62)47(59)34(4)44(55-65-27-21-26-64-39-24-19-16-20-25-39)32(2)30-52(8,61)48(71-51-45(58)40(56(11)12)28-33(3)66-51)35(5)46(36(6)50(60)68-41)70-43-31-53(9,63-13)49(37(7)67-43)69-42(57)29-38-22-17-15-18-23-38/h15-20,22-25,32-37,40-41,43,45-49,51,58-59,61-62H,14,21,26-31H2,1-13H3/b55-44+/t32-,33-,34+,35+,36-,37+,40+,41-,43?,45-,46+,47-,48-,49+,51+,52?,53-,54-/m1/s1
InChIKey
YBKLMLPFQIZYHH-ZHBATQLWSA-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] 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1000.58716 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.5944 322.0
[M+Na]+ 1023.5764 327.8
[M-H]- 999.57988 321.9
[M+NH4]+ 1018.6210 323.4
[M+K]+ 1039.5503 306.6
[M+H-H2O]+ 983.58442 303.6
[M+HCOO]- 1045.5854 323.5
[M+CH3COO]- 1059.6010 325.5
[M+Na-2H]- 1021.5618 352.0
[M]+ 1000.5866 337.7
[M]- 1000.5877 337.7
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.