CID 6441568

35867-32-4

Structural Information

Molecular Formula
C40H65NO15
SMILES
CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)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)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O)C
InChI
InChI=1S/C40H65NO15/c1-11-30(45)54-29-20-31(46)50-23(3)15-13-12-14-16-28(44)22(2)19-27(17-18-42)36(37(29)49-10)56-39-34(47)33(41(8)9)35(24(4)52-39)55-32-21-40(7,48)38(25(5)51-32)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/b13-12+,16-14+/t22-,23-,24-,25+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1
InChIKey
KOQURIVQVVRBPL-HUFPKKMTSA-N
Compound name
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

799.4354 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.44268 281.6
[M+Na]+ 822.42462 280.9
[M+NH4]+ 817.46922 281.1
[M+K]+ 838.39856 283.8
[M-H]- 798.42812 274.6
[M+Na-2H]- 820.41007 300.7
[M]+ 799.43485 279.7
[M]- 799.43595 279.7
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

patents stripe