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]+ 402.25398 202.5
[M+Na]+ 424.23592 210.6
[M-H]- 400.23942 211.0
[M+NH4]+ 419.28052 213.6
[M+K]+ 440.20986 204.3
[M+H-H2O]+ 384.24396 192.2
[M+HCOO]- 446.24490 217.1
[M+CH3COO]- 460.26055 211.5
[M+Na-2H]- 422.22137 202.7
[M]+ 401.24615 204.9
[M]- 401.24725 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.