CID 3038977

Dl-2-(2-benzimidazolyl)-1,2,3,4,6,7,12,12a-octahydropyrazino(2',1':6,1)pyrido(3,4-b)indole

Structural Information

Molecular Formula
C22H23N5
SMILES
C1CN2CC3=C(CC2CN1CC4=NC5=CC=CC=C5N4)C6=CC=CC=C6N3
InChI
InChI=1S/C22H23N5/c1-2-6-18-16(5-1)17-11-15-12-26(9-10-27(15)13-21(17)23-18)14-22-24-19-7-3-4-8-20(19)25-22/h1-8,15,23H,9-14H2,(H,24,25)
InChIKey
NVLAHENFCHJDAJ-UHFFFAOYSA-N
Compound name
6-(1H-benzimidazol-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.19534 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.20262 183.7
[M+Na]+ 380.18456 192.3
[M-H]- 356.18806 185.1
[M+NH4]+ 375.22916 195.4
[M+K]+ 396.15850 182.1
[M+H-H2O]+ 340.19260 172.2
[M+HCOO]- 402.19354 193.1
[M+CH3COO]- 416.20919 191.2
[M+Na-2H]- 378.17001 185.7
[M]+ 357.19479 179.8
[M]- 357.19589 179.8
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.