CID 101045611

Spinosyn f

Structural Information

Molecular Formula
C40H63NO10
SMILES
CC[C@H]1CCC[C@@H](CC(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
InChI
InChI=1S/C40H63NO10/c1-9-25-11-10-12-26(50-36-16-15-33(41(4)5)22(2)47-36)19-34(42)32-20-30-28(31(32)21-35(43)49-25)14-13-24-17-27(18-29(24)30)51-40-39(46-8)38(45-7)37(44-6)23(3)48-40/h13-14,20,22-31,33,36-40H,9-12,15-19,21H2,1-8H3/t22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,33+,36+,37+,38-,39-,40+/m1/s1
InChIKey
FFIZYSCEKYLFND-QFBYCNMNSA-N
Compound name
(1S,2R,5S,7R,9R,10S,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

717.4452 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.45248 266.3
[M+Na]+ 740.43442 263.0
[M-H]- 716.43792 275.7
[M+NH4]+ 735.47902 263.7
[M+K]+ 756.40836 266.3
[M+H-H2O]+ 700.44246 264.5
[M+HCOO]- 762.44340 264.6
[M+CH3COO]- 776.45905 289.5
[M+Na-2H]- 738.41987 251.2
[M]+ 717.44465 265.3
[M]- 717.44575 265.3
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