CID 131752403

6-(3,7-dimethyl-2,6-octadienyl)-2,3-dihydro-7-hydroxy-5-methoxy-2-(2-phenylethyl)-1h-isoindol-1-one, 9ci

Structural Information

Molecular Formula
C27H33NO3
SMILES
CC(=CCC/C(=C\CC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)/C)C
InChI
InChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-23-24(31-4)17-22-18-28(27(30)25(22)26(23)29)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3/b20-13-
InChIKey
ULSKNVPXNYBAQZ-MOSHPQCFSA-N
Compound name
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

419.24603 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.25331 208.1
[M+Na]+ 442.23525 219.4
[M+NH4]+ 437.27985 213.5
[M+K]+ 458.20919 213.2
[M-H]- 418.23875 210.1
[M+Na-2H]- 440.22070 210.5
[M]+ 419.24548 210.1
[M]- 419.24658 210.1
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