CID 3065739

108692-73-5

Structural Information

Molecular Formula
C22H29NO4
SMILES
COC1=C(C=C(C=C1)CCN[C@H]2CCC[C@H]([C@@H]2O)OC3=CC=CC=C3)OC
InChI
InChI=1S/C22H29NO4/c1-25-19-12-11-16(15-21(19)26-2)13-14-23-18-9-6-10-20(22(18)24)27-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,18,20,22-24H,6,9-10,13-14H2,1-2H3/t18-,20+,22+/m0/s1
InChIKey
ODJIIOWALIJNGF-CZTZKLFOSA-N
Compound name
(1R,2S,6R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenoxycyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.20966 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.21694 189.6
[M+Na]+ 394.19888 192.7
[M-H]- 370.20238 196.9
[M+NH4]+ 389.24348 200.3
[M+K]+ 410.17282 188.9
[M+H-H2O]+ 354.20692 179.6
[M+HCOO]- 416.20786 208.5
[M+CH3COO]- 430.22351 218.5
[M+Na-2H]- 392.18433 190.2
[M]+ 371.20911 189.2
[M]- 371.21021 189.2
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.