CID 219007

Brn 0621845

Structural Information

Molecular Formula
C18H25N3O
SMILES
CC(CCN1CCN2CC3=C(CC2C1)C4=CC=CC=C4N3)O
InChI
InChI=1S/C18H25N3O/c1-13(22)6-7-20-8-9-21-12-18-16(10-14(21)11-20)15-4-2-3-5-17(15)19-18/h2-5,13-14,19,22H,6-12H2,1H3
InChIKey
NMGKRCUFVFFCII-UHFFFAOYSA-N
Compound name
4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.19977 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.207046 172.9
[M+Na]+ 322.188988 178.8
[M-H]- 298.192494 171.5
[M+NH4]+ 317.233593 187.4
[M+K]+ 338.162928 172.0
[M+H-H2O]+ 282.197030 164.0
[M+HCOO]- 344.197971 182.3
[M+CH3COO]- 358.213621 180.9
[M+Na-2H]- 320.174436 175.0
[M]+ 299.19922142 168.5
[M]- 299.20031858 168.5
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.