CID 389413

Nsc685485

Structural Information

Molecular Formula
C28H25Cl2N3
SMILES
C1CC[C@H]2[C@H](C1)N=C3N2C(C(=C(N3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C28H25Cl2N3/c29-21-14-10-19(11-15-21)26-25(18-6-2-1-3-7-18)27(20-12-16-22(30)17-13-20)33-24-9-5-4-8-23(24)31-28(33)32-26/h1-3,6-7,10-17,23-24,27H,4-5,8-9H2,(H,31,32)/t23-,24-,27?/m0/s1
InChIKey
YLEVINLUJCOCAK-HFKGTQBBSA-N
Compound name
(5aS,9aS)-2,4-bis(4-chlorophenyl)-3-phenyl-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

473.14255 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.14983 216.3
[M+Na]+ 496.13177 223.5
[M-H]- 472.13527 222.8
[M+NH4]+ 491.17637 223.5
[M+K]+ 512.10571 211.9
[M+H-H2O]+ 456.13981 202.5
[M+HCOO]- 518.14075 217.1
[M+CH3COO]- 532.15640 221.7
[M+Na-2H]- 494.11722 213.1
[M]+ 473.14200 213.0
[M]- 473.14310 213.0
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.