CID 9575616

(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 butanoate

Structural Information

Molecular Formula
C50H84N2O15
SMILES
CCCC(=O)O[C@H]1[C@@H](OC(C[C@@]1(C)OC)O[C@H]2[C@@H]([C@H](C(C[C@H](/C(=N\OCCCOC3=CC=CC=C3)/[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]2C)CC)(C)O)O)C)C)(C)O)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C
InChI
InChI=1S/C50H84N2O15/c1-15-21-38(53)65-45-34(8)63-39(28-49(45,10)59-14)66-42-32(6)44(67-47-41(54)36(52(12)13)26-30(4)62-47)48(9,57)27-29(3)40(51-61-25-20-24-60-35-22-18-17-19-23-35)31(5)43(55)50(11,58)37(16-2)64-46(56)33(42)7/h17-19,22-23,29-34,36-37,39,41-45,47,54-55,57-58H,15-16,20-21,24-28H2,1-14H3/b51-40+/t29-,30-,31+,32+,33-,34+,36+,37-,39?,41-,42+,43-,44-,45+,47+,48?,49-,50-/m1/s1
InChIKey
SGKWJGJZEFTQHR-YTPHTTEQSA-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] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.58716 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.59444 309.1
[M+Na]+ 975.57638 313.6
[M-H]- 951.57988 307.8
[M+NH4]+ 970.62098 309.8
[M+K]+ 991.55032 293.2
[M+H-H2O]+ 935.58442 292.2
[M+HCOO]- 997.58536 310.2
[M+CH3COO]- 1011.6010 312.6
[M+Na-2H]- 973.56183 339.7
[M]+ 952.58661 320.4
[M]- 952.58771 320.4
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.