CID 3075304

4h-pyrrolo(1,2-a)benzimidazole, 2-(1,1-dimethylethyl)-4-(2-(4-morpholinyl)ethyl)-3-phenyl-, hydrochloride, hydrate (1:2:1)

Structural Information

Molecular Formula
C26H31N3O
SMILES
CC(C)(C)C1=CN2C3=CC=CC=C3N(C2=C1C4=CC=CC=C4)CCN5CCOCC5
InChI
InChI=1S/C26H31N3O/c1-26(2,3)21-19-29-23-12-8-7-11-22(23)28(14-13-27-15-17-30-18-16-27)25(29)24(21)20-9-5-4-6-10-20/h4-12,19H,13-18H2,1-3H3
InChIKey
QXNBYXAPDRDZOX-UHFFFAOYSA-N
Compound name
4-[2-(2-tert-butyl-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl)ethyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.2467 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.253976 202.5
[M+Na]+ 424.235918 210.6
[M-H]- 400.239424 211.0
[M+NH4]+ 419.280523 213.6
[M+K]+ 440.209858 204.3
[M+H-H2O]+ 384.243960 192.2
[M+HCOO]- 446.244901 217.1
[M+CH3COO]- 460.260551 211.5
[M+Na-2H]- 422.221366 202.7
[M]+ 401.24615142 204.9
[M]- 401.24724858 204.9
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.