CID 19363402

Jte 7-31

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CCCCCNC1=C(C=CC2=C1CN(C2=O)CCC3=CC=C(C=C3)O)OC
InChI
InChI=1S/C22H28N2O3/c1-3-4-5-13-23-21-19-15-24(14-12-16-6-8-17(25)9-7-16)22(26)18(19)10-11-20(21)27-2/h6-11,23,25H,3-5,12-15H2,1-2H3
InChIKey
FMUMUYFMLZGXJR-UHFFFAOYSA-N
Compound name
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

368.21 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 190.7
[M+Na]+ 391.19922 197.1
[M-H]- 367.20272 195.5
[M+NH4]+ 386.24382 204.0
[M+K]+ 407.17316 191.4
[M+H-H2O]+ 351.20726 182.0
[M+HCOO]- 413.20820 210.4
[M+CH3COO]- 427.22385 220.2
[M+Na-2H]- 389.18467 190.7
[M]+ 368.20945 194.2
[M]- 368.21055 194.2
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