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]+ 732.468176 272.9
[M+Na]+ 754.450118 270.2
[M-H]- 730.453624 281.4
[M+NH4]+ 749.494723 269.5
[M+K]+ 770.424058 273.0
[M+H-H2O]+ 714.458160 271.8
[M+HCOO]- 776.459101 269.2
[M+CH3COO]- 790.474751 293.6
[M+Na-2H]- 752.435566 314.9
[M]+ 731.46035142 306.0
[M]- 731.46144858 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.