CID 135484659

Mpp dihydrochloride

Structural Information

Molecular Formula
C29H31N3O3
SMILES
CC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCC5
InChI
InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,33-34H,2-4,17-20H2,1H3
InChIKey
TXLGPGWHIIHRHH-UHFFFAOYSA-N
Compound name
4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

54
Patents

469.23654 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.243816 216.7
[M+Na]+ 492.225758 220.9
[M-H]- 468.229264 225.3
[M+NH4]+ 487.270363 219.8
[M+K]+ 508.199698 212.7
[M+H-H2O]+ 452.233800 203.0
[M+HCOO]- 514.234741 229.1
[M+CH3COO]- 528.250391 222.3
[M+Na-2H]- 490.211206 212.7
[M]+ 469.23599142 213.4
[M]- 469.23708858 213.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe