CID 66004

Alniditan

Structural Information

Molecular Formula
C17H26N4O
SMILES
C1CNC(=NC1)NCCCNC[C@H]2CCC3=CC=CC=C3O2
InChI
InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)/t15-/m1/s1
InChIKey
QVSXOXCYXPQXMF-OAHLLOKOSA-N
Compound name
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

737
Patents

302.21066 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.21794 170.9
[M+Na]+ 325.19988 172.4
[M-H]- 301.20338 172.7
[M+NH4]+ 320.24448 180.8
[M+K]+ 341.17382 168.0
[M+H-H2O]+ 285.20792 160.3
[M+HCOO]- 347.20886 185.4
[M+CH3COO]- 361.22451 178.3
[M+Na-2H]- 323.18533 177.2
[M]+ 302.21011 164.2
[M]- 302.21121 164.2
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