CID 9935515

A-74283

Structural Information

Molecular Formula
C29H34N2O3
SMILES
COC1=CC=CC2=C1[C@@H]3CN(C[C@H]3CC2)CCCCN4C(=O)C5[C@@H]6C=C[C@H](C5C4=O)C7C6C=C7
InChI
InChI=1S/C29H34N2O3/c1-34-24-6-4-5-17-7-8-18-15-30(16-23(18)25(17)24)13-2-3-14-31-28(32)26-21-11-12-22(27(26)29(31)33)20-10-9-19(20)21/h4-6,9-12,18-23,26-27H,2-3,7-8,13-16H2,1H3/t18-,19?,20?,21-,22+,23-,26?,27?/m1/s1
InChIKey
FIVMUTRIOVYDHZ-TZNWWNPGSA-N
Compound name
(1R,7S)-4-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.25696 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.26424 207.1
[M+Na]+ 481.24618 213.8
[M+NH4]+ 476.29078 212.9
[M+K]+ 497.22012 210.1
[M-H]- 457.24968 206.5
[M+Na-2H]- 479.23163 200.2
[M]+ 458.25641 206.7
[M]- 458.25751 206.7
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.