CID 9575682

(2s,3s,4r,6r)-6-{13-[(2s,4s,3r,6r)-4-(dimethylamino)-6-methyl-3-(n-piperidylcarbamoyloxy)(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,5s,6s,8s,2r,7r,10r,12r,13r,14r)-9-[aza(3-cyclohexylpropoxy)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 acetate

Structural Information

Molecular Formula
C54H96N4O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2CCCCC2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)NN5CCCCC5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C54H96N4O15/c1-15-41-54(11,64)46(60)34(4)43(56-66-28-22-25-39-23-18-16-19-24-39)32(2)30-52(9,63)47(73-50-45(40(57(12)13)29-33(3)67-50)72-51(62)55-58-26-20-17-21-27-58)35(5)44(36(6)49(61)70-41)71-42-31-53(10,65-14)48(37(7)68-42)69-38(8)59/h32-37,39-42,44-48,50,60,63-64H,15-31H2,1-14H3,(H,55,62)/b56-43+/t32-,33-,34+,35+,36-,37+,40+,41-,42+,44+,45-,46-,47-,48+,50+,52?,53-,54-/m1/s1
InChIKey
XFLXRQIVURDINK-VZFKSZNASA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(piperidin-1-ylcarbamoyloxy)oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.6873 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.6946 333.6
[M+Na]+ 1063.6765 334.7
[M-H]- 1039.6800 329.8
[M+NH4]+ 1058.7211 332.4
[M+K]+ 1079.6505 316.1
[M+H-H2O]+ 1023.6846 314.2
[M+HCOO]- 1085.6855 332.3
[M+CH3COO]- 1099.7012 334.0
[M+Na-2H]- 1061.6620 363.2
[M]+ 1040.6868 342.0
[M]- 1040.6878 342.0
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.