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]+ 404.22203 202.7
[M+Na]+ 426.20397 209.2
[M-H]- 402.20747 213.0
[M+NH4]+ 421.24857 214.4
[M+K]+ 442.17791 205.1
[M+H-H2O]+ 386.21201 191.8
[M+HCOO]- 448.21295 220.8
[M+CH3COO]- 462.22860 211.9
[M+Na-2H]- 424.18942 205.1
[M]+ 403.21420 204.3
[M]- 403.21530 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.