CID 3068865

Brn 5612652

Structural Information

Molecular Formula
C18H18N4O2
SMILES
CC1=C2C=CN=C(C2=CC3=C1NC4=C3C=NC=C4)NCC(CO)O
InChI
InChI=1S/C18H18N4O2/c1-10-12-2-5-20-18(21-7-11(24)9-23)14(12)6-13-15-8-19-4-3-16(15)22-17(10)13/h2-6,8,11,22-24H,7,9H2,1H3,(H,20,21)
InChIKey
HUVKYAHKSFDBDI-UHFFFAOYSA-N
Compound name
3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.14297 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15025 175.6
[M+Na]+ 345.13219 190.1
[M+NH4]+ 340.17679 182.7
[M+K]+ 361.10613 184.8
[M-H]- 321.13569 177.2
[M+Na-2H]- 343.11764 180.3
[M]+ 322.14242 178.0
[M]- 322.14352 178.0
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

No patent data available for this compound.