CID 475062

Nsc685486

Structural Information

Molecular Formula
C21H17N3
SMILES
CC1=C[C@@H](N2C3=CC4=CC=CC=C4C=C3N=C2N1)C5=CC=CC=C5
InChI
InChI=1S/C21H17N3/c1-14-11-19(15-7-3-2-4-8-15)24-20-13-17-10-6-5-9-16(17)12-18(20)23-21(24)22-14/h2-13,19H,1H3,(H,22,23)/t19-/m1/s1
InChIKey
PWLWTAFHXYKIKP-LJQANCHMSA-N
Compound name
(12R)-14-methyl-12-phenyl-11,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.14224 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14952 174.7
[M+Na]+ 334.13146 185.4
[M-H]- 310.13496 179.3
[M+NH4]+ 329.17606 189.3
[M+K]+ 350.10540 176.2
[M+H-H2O]+ 294.13950 164.1
[M+HCOO]- 356.14044 190.9
[M+CH3COO]- 370.15609 185.1
[M+Na-2H]- 332.11691 181.0
[M]+ 311.14169 174.2
[M]- 311.14279 174.2
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.