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]+ 323.150246 173.4
[M+Na]+ 345.132188 183.6
[M-H]- 321.135694 173.3
[M+NH4]+ 340.176793 186.6
[M+K]+ 361.106128 176.1
[M+H-H2O]+ 305.140230 165.1
[M+HCOO]- 367.141171 189.7
[M+CH3COO]- 381.156821 183.1
[M+Na-2H]- 343.117636 180.7
[M]+ 322.14242142 175.7
[M]- 322.14351858 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.