CID 166547

Alpertine

Structural Information

Molecular Formula
C25H31N3O4
SMILES
CCOC(=O)C1=C(C2=CC(=C(C=C2N1)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3
InChIKey
RXAVJRAUFOPBOO-UHFFFAOYSA-N
Compound name
ethyl 5,6-dimethoxy-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

505
Patents

437.23145 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.23873 208.5
[M+Na]+ 460.22067 213.8
[M-H]- 436.22417 213.3
[M+NH4]+ 455.26527 215.4
[M+K]+ 476.19461 208.0
[M+H-H2O]+ 420.22871 196.7
[M+HCOO]- 482.22965 222.1
[M+CH3COO]- 496.24530 228.2
[M+Na-2H]- 458.20612 206.1
[M]+ 437.23090 210.9
[M]- 437.23200 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe