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 173.4
[M+Na]+ 345.13219 183.6
[M-H]- 321.13569 173.3
[M+NH4]+ 340.17679 186.6
[M+K]+ 361.10613 176.1
[M+H-H2O]+ 305.14023 165.1
[M+HCOO]- 367.14117 189.7
[M+CH3COO]- 381.15682 183.1
[M+Na-2H]- 343.11764 180.7
[M]+ 322.14242 175.7
[M]- 322.14352 175.7
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

No patent data available for this compound.