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]+ 843.521276 310.9
[M+Na]+ 865.503218 312.6
[M-H]- 841.506724 307.1
[M+NH4]+ 860.547823 310.5
[M+K]+ 881.477158 298.5
[M+H-H2O]+ 825.511260 294.3
[M+HCOO]- 887.512201 310.8
[M+CH3COO]- 901.527851 313.1
[M+Na-2H]- 863.488666 339.0
[M]+ 842.51345142 320.6
[M]- 842.51454858 320.6
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.