CID 24844159

Brn 4593836

Structural Information

Molecular Formula
C23H27N5O2
SMILES
C1CN2CC3=C(CC2CN1CCNCC4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5N3
InChI
InChI=1S/C23H27N5O2/c29-28(30)18-7-5-17(6-8-18)14-24-9-10-26-11-12-27-16-23-21(13-19(27)15-26)20-3-1-2-4-22(20)25-23/h1-8,19,24-25H,9-16H2
InChIKey
MJVCVCCVCGAIMI-UHFFFAOYSA-N
Compound name
N-[(4-nitrophenyl)methyl]-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.21646 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.22374 190.7
[M+Na]+ 428.20568 193.3
[M-H]- 404.20918 193.4
[M+NH4]+ 423.25028 199.3
[M+K]+ 444.17962 181.5
[M+H-H2O]+ 388.21372 183.4
[M+HCOO]- 450.21466 203.6
[M+CH3COO]- 464.23031 220.0
[M+Na-2H]- 426.19113 197.0
[M]+ 405.21591 184.5
[M]- 405.21701 184.5
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.