CID 475063

Nsc685487

Structural Information

Molecular Formula
C24H21N3
SMILES
C1CCC2=C(C1)[C@@H](N3C4=CC5=CC=CC=C5C=C4N=C3N2)C6=CC=CC=C6
InChI
InChI=1S/C24H21N3/c1-2-8-16(9-3-1)23-19-12-6-7-13-20(19)25-24-26-21-14-17-10-4-5-11-18(17)15-22(21)27(23)24/h1-5,8-11,14-15,23H,6-7,12-13H2,(H,25,26)/t23-/m0/s1
InChIKey
UNMUPBFNERJVKC-QHCPKHFHSA-N
Compound name
(21S)-21-phenyl-1,12,14-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,12,15(20)-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.17355 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.18083 183.3
[M+Na]+ 374.16277 191.5
[M-H]- 350.16627 187.6
[M+NH4]+ 369.20737 196.5
[M+K]+ 390.13671 181.4
[M+H-H2O]+ 334.17081 171.3
[M+HCOO]- 396.17175 195.0
[M+CH3COO]- 410.18740 191.6
[M+Na-2H]- 372.14822 188.3
[M]+ 351.17300 179.2
[M]- 351.17410 179.2
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.