CID 9575617

(2s,3s,6s,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-methylpropanoate

Structural Information

Molecular Formula
C50H84N2O15
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)C(C)C)(C)OC)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/C50H84N2O15/c1-16-37-50(12,58)42(54)31(6)39(51-61-24-20-23-60-35-21-18-17-19-22-35)29(4)26-48(10,57)43(67-47-40(53)36(52(13)14)25-30(5)62-47)32(7)41(33(8)46(56)64-37)65-38-27-49(11,59-15)44(34(9)63-38)66-45(55)28(2)3/h17-19,21-22,28-34,36-38,40-44,47,53-54,57-58H,16,20,23-27H2,1-15H3/b51-39+/t29-,30-,31+,32+,33-,34+,36+,37-,38?,40-,41+,42-,43-,44+,47+,48?,49-,50-/m1/s1
InChIKey
BSHHURFVXZMATI-VTMOEYBGSA-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-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.58716 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.59444 309.8
[M+Na]+ 975.57638 314.2
[M-H]- 951.57988 309.5
[M+NH4]+ 970.62098 310.8
[M+K]+ 991.55032 293.6
[M+H-H2O]+ 935.58442 292.7
[M+HCOO]- 997.58536 311.2
[M+CH3COO]- 1011.6010 313.5
[M+Na-2H]- 973.56183 341.2
[M]+ 952.58661 323.2
[M]- 952.58771 323.2
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.