CID 3055563

Brn 4585394

Structural Information

Molecular Formula
C23H27N5O
SMILES
C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)N)C5=CC=CC=C5N3
InChI
InChI=1S/C23H27N5O/c24-17-7-5-16(6-8-17)23(29)25-9-10-27-11-12-28-15-22-20(13-18(28)14-27)19-3-1-2-4-21(19)26-22/h1-8,18,26H,9-15,24H2,(H,25,29)
InChIKey
PRKJRIMKWXRETM-UHFFFAOYSA-N
Compound name
4-amino-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.22156 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.22884 189.9
[M+Na]+ 412.21078 194.6
[M-H]- 388.21428 192.5
[M+NH4]+ 407.25538 200.0
[M+K]+ 428.18472 186.4
[M+H-H2O]+ 372.21882 179.0
[M+HCOO]- 434.21976 202.0
[M+CH3COO]- 448.23541 196.5
[M+Na-2H]- 410.19623 192.7
[M]+ 389.22101 184.0
[M]- 389.22211 184.0
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.