CID 13337420

Alpha-(2,5-dimethoxy-3-nitro-6-(2-(1-piperidinyl)ethoxy)phenyl)-4-hydroxybenzenepropanol

Structural Information

Molecular Formula
C24H32N2O7
SMILES
COC1=C(C(=C(C(=C1)[N+](=O)[O-])OC)C(CCC2=CC=C(C=C2)O)O)OCCN3CCCCC3
InChI
InChI=1S/C24H32N2O7/c1-31-21-16-19(26(29)30)23(32-2)22(20(28)11-8-17-6-9-18(27)10-7-17)24(21)33-15-14-25-12-4-3-5-13-25/h6-7,9-10,16,20,27-28H,3-5,8,11-15H2,1-2H3
InChIKey
BPOQSCPOPHFACD-UHFFFAOYSA-N
Compound name
4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.22095 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.22823 210.3
[M+Na]+ 483.21017 210.6
[M-H]- 459.21367 214.5
[M+NH4]+ 478.25477 214.1
[M+K]+ 499.18411 203.4
[M+H-H2O]+ 443.21821 203.5
[M+HCOO]- 505.21915 224.4
[M+CH3COO]- 519.23480 225.3
[M+Na-2H]- 481.19562 209.7
[M]+ 460.22040 209.4
[M]- 460.22150 209.4
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.