CID 101579730

N-desmethyl-n-formyl-spinetoram-j

Structural Information

Molecular Formula
C42H67NO11
SMILES
CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)CC[C@H]4[C@H]3C[C@@H](C4)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OCC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C=O
InChI
InChI=1S/C42H67NO11/c1-9-27-12-11-13-35(54-37-17-16-34(24(4)50-37)43(6)22-44)23(3)38(46)33-20-31-29(32(33)21-36(45)52-27)15-14-26-18-28(19-30(26)31)53-42-41(48-8)40(49-10-2)39(47-7)25(5)51-42/h20,22-32,34-35,37,39-42H,9-19,21H2,1-8H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
InChIKey
IPIHNIJKHRWOPB-RWGFPKGXSA-N
Compound name
N-[(2R,3S,6R)-6-[[(1S,2R,5R,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-en-15-yl]oxy]-2-methyloxan-3-yl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

761.47144 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.47872 274.9
[M+Na]+ 784.46066 270.4
[M-H]- 760.46416 283.5
[M+NH4]+ 779.50526 270.3
[M+K]+ 800.43460 273.9
[M+H-H2O]+ 744.46870 273.5
[M+HCOO]- 806.46964 271.2
[M+CH3COO]- 820.48529 298.5
[M+Na-2H]- 782.44611 320.3
[M]+ 761.47089 309.9
[M]- 761.47199 309.9
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.