CID 389411

Nsc685483

Structural Information

Molecular Formula
C22H23N3
SMILES
C1CC[C@H]2[C@H](C1)N=C3N2C(C=C(N3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H23N3/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)25-20-14-8-7-13-18(20)23-22(25)24-19/h1-6,9-12,15,18,20-21H,7-8,13-14H2,(H,23,24)/t18-,20-,21?/m0/s1
InChIKey
KUARHCORKHWPNE-WZENJKSDSA-N
Compound name
(5aS,9aS)-2,4-diphenyl-1,4,5a,6,7,8,9,9a-octahydropyrimido[1,2-a]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1892 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.19648 180.1
[M+Na]+ 352.17842 185.3
[M-H]- 328.18192 184.8
[M+NH4]+ 347.22302 191.9
[M+K]+ 368.15236 176.7
[M+H-H2O]+ 312.18646 168.2
[M+HCOO]- 374.18740 191.9
[M+CH3COO]- 388.20305 187.9
[M+Na-2H]- 350.16387 181.9
[M]+ 329.18865 172.4
[M]- 329.18975 172.4
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.