CID 3075318

1,2-benzenediol, 4-(4-(2-(4-morpholinyl)ethyl)-2-phenyl-4h-pyrrolo(1,2-a)benimidazol-3-yl)-, sulfate (1:1) (salt)

Structural Information

Molecular Formula
C28H27N3O3
SMILES
C1COCCN1CCN2C3=CC=CC=C3N4C2=C(C(=C4)C5=CC=CC=C5)C6=CC(=C(C=C6)O)O
InChI
InChI=1S/C28H27N3O3/c32-25-11-10-21(18-26(25)33)27-22(20-6-2-1-3-7-20)19-31-24-9-5-4-8-23(24)30(28(27)31)13-12-29-14-16-34-17-15-29/h1-11,18-19,32-33H,12-17H2
InChIKey
DDWZUALZOLGLMZ-UHFFFAOYSA-N
Compound name
4-[4-(2-morpholin-4-ylethyl)-2-phenylpyrrolo[1,2-a]benzimidazol-3-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.20523 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.21251 208.2
[M+Na]+ 476.19445 216.3
[M-H]- 452.19795 217.9
[M+NH4]+ 471.23905 215.2
[M+K]+ 492.16839 208.9
[M+H-H2O]+ 436.20249 197.1
[M+HCOO]- 498.20343 222.0
[M+CH3COO]- 512.21908 216.1
[M+Na-2H]- 474.17990 206.7
[M]+ 453.20468 209.3
[M]- 453.20578 209.3
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.