CID 107686

135911-02-3

Structural Information

Molecular Formula
C29H30N2O2
SMILES
COC1=CC=CC=C1CC(=N)N2C[C@H]3[C@@H](C2)C(CCC3=O)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
InChIKey
VWBOQFANCXZMAU-LOSJGSFVSA-N
Compound name
(3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

223
References

81
Patents

438.23074 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.23802 211.2
[M+Na]+ 461.21996 224.9
[M+NH4]+ 456.26456 220.6
[M+K]+ 477.19390 214.9
[M-H]- 437.22346 219.8
[M+Na-2H]- 459.20541 221.2
[M]+ 438.23019 215.7
[M]- 438.23129 215.7
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