CID 56843824

Einecs 299-051-1

Structural Information

Molecular Formula
C43H74N2O14
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)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3CC([C@H]([C@@H](O3)C)O)(C)C)N(C)C)O)CC=O)C)OC4CC[C@@H]([C@H](O4)O)N(C)C
InChI
InChI=1S/C43H74N2O14/c1-24-21-28(19-20-46)38(59-42-36(49)35(45(9)10)37(26(3)55-42)57-34-23-43(5,6)40(50)27(4)54-34)39(52-11)30(47)22-32(48)53-25(2)15-13-12-14-16-31(24)56-33-18-17-29(44(7)8)41(51)58-33/h12-14,16,20,24-31,33-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,28+,29+,30-,31+,33?,34+,35-,36-,37-,38+,39+,40+,41+,42+/m1/s1
InChIKey
PIPCUHDHAKZVNN-VUTFNOCVSA-N
Compound name
2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[(5S,6S)-5-(dimethylamino)-6-hydroxyoxan-2-yl]oxy-4-hydroxy-5-methoxy-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

842.514 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.52128 295.1
[M+Na]+ 865.50322 293.6
[M+NH4]+ 860.54782 294.2
[M+K]+ 881.47716 297.5
[M-H]- 841.50672 287.8
[M+Na-2H]- 863.48867 314.1
[M]+ 842.51345 293.0
[M]- 842.51455 293.0
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.