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 192.1
[M+Na]+ 394.19888 204.3
[M+NH4]+ 389.24348 199.3
[M+K]+ 410.17282 196.4
[M-H]- 370.20238 198.2
[M+Na-2H]- 392.18433 199.5
[M]+ 371.20911 195.5
[M]- 371.21021 195.5
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.