CID 6433099

Pipendoxifene

Structural Information

Molecular Formula
C29H32N2O3
SMILES
CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O
InChI
InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
InChIKey
JICOGKJOQXTAIP-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

2785
Patents

456.2413 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.24858 214.3
[M+Na]+ 479.23052 219.7
[M-H]- 455.23402 222.3
[M+NH4]+ 474.27512 220.9
[M+K]+ 495.20446 211.5
[M+H-H2O]+ 439.23856 202.1
[M+HCOO]- 501.23950 228.1
[M+CH3COO]- 515.25515 220.9
[M+Na-2H]- 477.21597 211.8
[M]+ 456.24075 213.3
[M]- 456.24185 213.3
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