CID 24999143

Artefenomel

Structural Information

Molecular Formula
C28H39NO5
SMILES
C1CC2(CCC1C3=CC=C(C=C3)OCCN4CCOCC4)OC5(C6CC7CC(C6)CC5C7)OO2
InChI
InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2
InChIKey
XLCNVWUKICLURR-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

57
References

299
Patents

469.28284 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.29012 188.5
[M+Na]+ 492.27206 185.1
[M-H]- 468.27556 192.3
[M+NH4]+ 487.31666 198.8
[M+K]+ 508.24600 185.2
[M+H-H2O]+ 452.28010 173.9
[M+HCOO]- 514.28104 181.6
[M+CH3COO]- 528.29669 191.6
[M+Na-2H]- 490.25751 190.3
[M]+ 469.28229 184.0
[M]- 469.28339 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe