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
3
Annotation Hits

0
References

511
Patents

437.23145 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.238726 208.5
[M+Na]+ 460.220668 213.8
[M-H]- 436.224174 213.3
[M+NH4]+ 455.265273 215.4
[M+K]+ 476.194608 208.0
[M+H-H2O]+ 420.228710 196.7
[M+HCOO]- 482.229651 222.1
[M+CH3COO]- 496.245301 228.2
[M+Na-2H]- 458.206116 206.1
[M]+ 437.23090142 210.9
[M]- 437.23199858 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