CID 210802

Brn 0591617

Structural Information

Molecular Formula
C27H29ClN2O2
SMILES
C1CN(CCN1CCC2(C(C3=CC=CC=C3C2O)O)C4=CC=CC=C4)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C27H29ClN2O2/c28-21-9-6-10-22(19-21)30-17-15-29(16-18-30)14-13-27(20-7-2-1-3-8-20)25(31)23-11-4-5-12-24(23)26(27)32/h1-12,19,25-26,31-32H,13-18H2
InChIKey
XPFVZWQUSZTBPG-UHFFFAOYSA-N
Compound name
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-phenyl-1,3-dihydroindene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.19174 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19902 211.2
[M+Na]+ 471.18096 217.0
[M-H]- 447.18446 218.4
[M+NH4]+ 466.22556 220.9
[M+K]+ 487.15490 207.6
[M+H-H2O]+ 431.18900 199.4
[M+HCOO]- 493.18994 218.4
[M+CH3COO]- 507.20559 217.6
[M+Na-2H]- 469.16641 208.8
[M]+ 448.19119 207.9
[M]- 448.19229 207.9
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.