CID 3079015

123886-71-5

Structural Information

Molecular Formula
C26H29NO3
SMILES
CC1([C@@H]([C@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN)C4=CC=CC=C4)C
InChI
InChI=1S/C26H29NO3/c1-26(2)25(19-7-5-4-6-8-19)24(18-9-11-20(12-10-18)29-16-15-27)22-14-13-21(28-3)17-23(22)30-26/h4-14,17,24-25H,15-16,27H2,1-3H3/t24-,25+/m0/s1
InChIKey
YWEKRBXPCZYEBB-LOSJGSFVSA-N
Compound name
2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.21475 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.222026 202.7
[M+Na]+ 426.203968 209.2
[M-H]- 402.207474 213.0
[M+NH4]+ 421.248573 214.4
[M+K]+ 442.177908 205.1
[M+H-H2O]+ 386.212010 191.8
[M+HCOO]- 448.212951 220.8
[M+CH3COO]- 462.228601 211.9
[M+Na-2H]- 424.189416 205.1
[M]+ 403.21420142 204.3
[M]- 403.21529858 204.3
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.