CID 165361726

Spinosyn l

Structural Information

Molecular Formula
C41H65NO10
SMILES
CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)O)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
InChI
InChI=1S/C41H65NO10/c1-10-25-12-11-13-34(52-36-15-14-33(42(6)7)23(4)48-36)22(3)37(44)32-19-30-28(31(32)20-35(43)50-25)16-21(2)27-17-26(18-29(27)30)51-41-40(47-9)38(45)39(46-8)24(5)49-41/h16,19,22-31,33-34,36,38-41,45H,10-15,17-18,20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,29-,30-,31+,33+,34+,36+,38-,39+,40-,41+/m1/s1
InChIKey
OGERNURWPFGCDC-XUKWIDSMSA-N
Compound name
(1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

731.4609 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.46818 272.9
[M+Na]+ 754.45012 270.2
[M-H]- 730.45362 281.4
[M+NH4]+ 749.49472 269.5
[M+K]+ 770.42406 273.0
[M+H-H2O]+ 714.45816 271.8
[M+HCOO]- 776.45910 269.2
[M+CH3COO]- 790.47475 293.6
[M+Na-2H]- 752.43557 314.9
[M]+ 731.46035 306.0
[M]- 731.46145 306.0
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.