CID 127894

Tezampanel

Structural Information

Molecular Formula
C13H21N5O2
SMILES
C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CCC3=NNN=N3)C(=O)O
InChI
InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1
InChIKey
ZXFRFPSZAKNPQQ-YTWAJWBKSA-N
Compound name
(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

111
References

182
Patents

279.16953 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.17681 168.9
[M+Na]+ 302.15875 172.4
[M-H]- 278.16225 164.4
[M+NH4]+ 297.20335 177.9
[M+K]+ 318.13269 167.0
[M+H-H2O]+ 262.16679 158.6
[M+HCOO]- 324.16773 175.2
[M+CH3COO]- 338.18338 175.0
[M+Na-2H]- 300.14420 168.4
[M]+ 279.16898 159.5
[M]- 279.17008 159.5
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