CID 154734595

2-[(4r,5s,6s,7r,9r,10r,11e,13e,16r)-6-[(2s,3r,4r,5s,6r)-5-[(2s,4r,5s,6s)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Structural Information

Molecular Formula
C44H76N2O14
SMILES
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C
InChI
InChI=1S/C44H76N2O14/c1-25-22-30(20-21-47)40(60-43-38(49)37(46(9)10)39(28(4)57-43)59-36-24-44(6,51)42(50)29(5)56-36)41(53-12)33(52-11)23-34(48)54-26(2)16-14-13-15-17-32(25)58-35-19-18-31(45(7)8)27(3)55-35/h13-15,17,21,25-33,35-43,49-51H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,30+,31+,32+,33-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-/m1/s1
InChIKey
NZQPTOYPWKJKCL-SHBXDSBDSA-N
Compound name
2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.52966 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.53694 314.7
[M+Na]+ 879.51888 316.4
[M-H]- 855.52238 311.1
[M+NH4]+ 874.56348 314.3
[M+K]+ 895.49282 301.6
[M+H-H2O]+ 839.52692 298.0
[M+HCOO]- 901.52786 314.5
[M+CH3COO]- 915.54351 316.8
[M+Na-2H]- 877.50433 342.6
[M]+ 856.52911 324.6
[M]- 856.53021 324.6
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.