CID 9575620

(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 nonanoate

Structural Information

Molecular Formula
C55H94N2O15
SMILES
CCCCCCCCC(=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/C55H94N2O15/c1-15-17-18-19-20-24-28-43(58)70-50-39(8)68-44(33-54(50,10)64-14)71-47-37(6)49(72-52-46(59)41(57(12)13)31-35(4)67-52)53(9,62)32-34(3)45(56-66-30-25-29-65-40-26-22-21-23-27-40)36(5)48(60)55(11,63)42(16-2)69-51(61)38(47)7/h21-23,26-27,34-39,41-42,44,46-50,52,59-60,62-63H,15-20,24-25,28-33H2,1-14H3/b56-45+/t34-,35-,36+,37+,38-,39+,41+,42-,44?,46-,47+,48-,49-,50+,52+,53?,54-,55-/m1/s1
InChIKey
XAQCVBRZVPTDHX-TXVGZGATSA-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] nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1022.6654 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.6727 320.8
[M+Na]+ 1045.6546 325.4
[M-H]- 1021.6581 319.6
[M+NH4]+ 1040.6992 321.5
[M+K]+ 1061.6286 304.3
[M+H-H2O]+ 1005.6627 303.6
[M+HCOO]- 1067.6636 321.6
[M+CH3COO]- 1081.6793 323.7
[M+Na-2H]- 1043.6401 351.9
[M]+ 1022.6649 332.3
[M]- 1022.6659 332.3
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.