CID 9575621

(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 undecanoate

Structural Information

Molecular Formula
C57H98N2O15
SMILES
CCCCCCCCCCC(=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/C57H98N2O15/c1-15-17-18-19-20-21-22-26-30-45(60)72-52-41(8)70-46(35-56(52,10)66-14)73-49-39(6)51(74-54-48(61)43(59(12)13)33-37(4)69-54)55(9,64)34-36(3)47(58-68-32-27-31-67-42-28-24-23-25-29-42)38(5)50(62)57(11,65)44(16-2)71-53(63)40(49)7/h23-25,28-29,36-41,43-44,46,48-52,54,61-62,64-65H,15-22,26-27,30-35H2,1-14H3/b58-47+/t36-,37-,38+,39+,40-,41+,43+,44-,46?,48-,49+,50-,51-,52+,54+,55?,56-,57-/m1/s1
InChIKey
VQPVUJCMQOTUDR-MKZNGFHFSA-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] undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1050.6968 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.7041 325.4
[M+Na]+ 1073.6860 330.1
[M-H]- 1049.6895 324.3
[M+NH4]+ 1068.7306 326.1
[M+K]+ 1089.6600 308.7
[M+H-H2O]+ 1033.6941 308.2
[M+HCOO]- 1095.6950 326.2
[M+CH3COO]- 1109.7107 328.1
[M+Na-2H]- 1071.6715 356.8
[M]+ 1050.6963 337.0
[M]- 1050.6973 337.0
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.