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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.17068 170.2
[M+Na]+ 322.15262 176.5
[M-H]- 298.15612 168.9
[M+NH4]+ 317.19722 184.4
[M+K]+ 338.12656 170.0
[M+H-H2O]+ 282.16066 161.4
[M+HCOO]- 344.16160 180.2
[M+CH3COO]- 358.17725 178.4
[M+Na-2H]- 320.13807 173.0
[M]+ 299.16285 166.1
[M]- 299.16395 166.1
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

No patent data available for this compound.