CID 9575618

(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 pentanoate

Structural Information

Molecular Formula
C51H86N2O15
SMILES
CCCCC(=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/C51H86N2O15/c1-15-17-24-39(54)66-46-35(8)64-40(29-50(46,10)60-14)67-43-33(6)45(68-48-42(55)37(53(12)13)27-31(4)63-48)49(9,58)28-30(3)41(52-62-26-21-25-61-36-22-19-18-20-23-36)32(5)44(56)51(11,59)38(16-2)65-47(57)34(43)7/h18-20,22-23,30-35,37-38,40,42-46,48,55-56,58-59H,15-17,21,24-29H2,1-14H3/b52-41+/t30-,31-,32+,33+,34-,35+,37+,38-,40?,42-,43+,44-,45-,46+,48+,49?,50-,51-/m1/s1
InChIKey
HSIVISMJTQICRI-MHHOPPDISA-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] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.60284 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.61012 311.4
[M+Na]+ 989.59206 316.0
[M-H]- 965.59556 310.2
[M+NH4]+ 984.63666 312.2
[M+K]+ 1005.5660 295.4
[M+H-H2O]+ 949.60010 294.5
[M+HCOO]- 1011.6010 312.5
[M+CH3COO]- 1025.6167 314.8
[M+Na-2H]- 987.57751 342.1
[M]+ 966.60229 322.8
[M]- 966.60339 322.8
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.