CID 126239

Ly 233536

Structural Information

Molecular Formula
C12H19N5O2
SMILES
C1C[C@@H]2CN[C@H](C[C@@H]2C[C@@H]1CC3=NNN=N3)C(=O)O
InChI
InChI=1S/C12H19N5O2/c18-12(19)10-5-9-3-7(1-2-8(9)6-13-10)4-11-14-16-17-15-11/h7-10,13H,1-6H2,(H,18,19)(H,14,15,16,17)/t7-,8-,9+,10-/m1/s1
InChIKey
ACTONBBIVMTUAJ-DOLQZWNJSA-N
Compound name
(3R,4aS,6R,8aS)-6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

30
Patents

265.15387 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.16115 163.7
[M+Na]+ 288.14309 172.0
[M+NH4]+ 283.18769 168.4
[M+K]+ 304.11703 170.0
[M-H]- 264.14659 161.9
[M+Na-2H]- 286.12854 164.9
[M]+ 265.15332 163.7
[M]- 265.15442 163.7
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