CID 5486035

Brn 0057617

Structural Information

Molecular Formula
C27H35NO3
SMILES
COC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CCC5=CC(=C(C=C5)OC)OC)C=C1
InChI
InChI=1S/C27H35NO3/c1-29-21-9-8-20-17-24-22-6-4-5-12-27(22,23(20)18-21)13-15-28(24)14-11-19-7-10-25(30-2)26(16-19)31-3/h7-10,16,18,22,24H,4-6,11-15,17H2,1-3H3/t22-,24+,27+/m0/s1
InChIKey
XMRKEVYDRNKBOR-CAKYRVLISA-N
Compound name
(1R,9R,10R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.2617 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26898 208.1
[M+Na]+ 444.25092 222.1
[M+NH4]+ 439.29552 218.7
[M+K]+ 460.22486 209.8
[M-H]- 420.25442 214.2
[M+Na-2H]- 442.23637 213.8
[M]+ 421.26115 212.2
[M]- 421.26225 212.2
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.