CID 9575651

(2s,3s,4r,6r)-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-(azabutoxymethylene)-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
C43H78N2O14
SMILES
CCCCO/N=C/1\[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C
InChI
InChI=1S/C43H78N2O14/c1-16-18-19-53-44-33-23(3)21-41(10,50)37(59-40-34(47)30(45(13)14)20-24(4)54-40)26(6)35(27(7)39(49)57-31(17-2)43(12,51)36(48)25(33)5)58-32-22-42(11,52-15)38(28(8)55-32)56-29(9)46/h23-28,30-32,34-38,40,47-48,50-51H,16-22H2,1-15H3/b44-33+/t23-,24-,25+,26+,27-,28+,30+,31-,32+,34-,35+,36-,37-,38+,40+,41?,42-,43-/m1/s1
InChIKey
WMPZLTMFDGQWOJ-AUIQUDAWSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-butoxyimino-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-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

846.5453 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.55258 285.7
[M+Na]+ 869.53452 289.2
[M-H]- 845.53802 283.4
[M+NH4]+ 864.57912 286.0
[M+K]+ 885.50846 270.1
[M+H-H2O]+ 829.54256 270.7
[M+HCOO]- 891.54350 286.9
[M+CH3COO]- 905.55915 315.3
[M+Na-2H]- 867.51997 316.8
[M]+ 846.54475 293.4
[M]- 846.54585 293.4
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.