CID 3038956

Dl-1,2,3,4,6,7,12,12a-octahydropyrazino(1',2':1,6)pyrido(3,4-b)indole-2-propionic acid

Structural Information

Molecular Formula

C₁₇H₂₁N₃O₂

SMILES

C1CN2CC3=C(CC2CN1CCC(=O)O)C4=CC=CC=C4N3

InChI

InChI=1S/C17H21N3O2/c21-17(22)5-6-19-7-8-20-11-16-14(9-12(20)10-19)13-3-1-2-4-15(13)18-16/h1-4,12,18H,5-11H2,(H,21,22)

InChIKey

ZGVURUJRKUDVFT-UHFFFAOYSA-N

Compound name

3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.1634 Da
Monoisotopic Mass: -1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	300.170676	170.2
[M+Na]+	322.152618	176.5
[M-H]-	298.156124	168.9
[M+NH4]+	317.197223	184.4
[M+K]+	338.126558	170.0
[M+H-H2O]+	282.160660	161.4
[M+HCOO]-	344.161601	180.2
[M+CH3COO]-	358.177251	178.4
[M+Na-2H]-	320.138066	173.0
[M]+	299.16285142	166.1
[M]-	299.16394858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.