CID 4640

Oxypertine

Structural Information

Molecular Formula
C23H29N3O2
SMILES
CC1=C(C2=CC(=C(C=C2N1)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3
InChIKey
XCWPUUGSGHNIDZ-UHFFFAOYSA-N
Compound name
5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

17
References

23072
Patents

379.22598 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.23326 195.5
[M+Na]+ 402.21520 202.4
[M-H]- 378.21870 200.6
[M+NH4]+ 397.25980 205.3
[M+K]+ 418.18914 195.4
[M+H-H2O]+ 362.22324 184.1
[M+HCOO]- 424.22418 210.4
[M+CH3COO]- 438.23983 203.8
[M+Na-2H]- 400.20065 194.9
[M]+ 379.22543 195.9
[M]- 379.22653 195.9
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