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 208.3
[M+Na]+ 481.24618 209.2
[M-H]- 457.24968 211.1
[M+NH4]+ 476.29078 217.2
[M+K]+ 497.22012 205.4
[M+H-H2O]+ 441.25422 193.7
[M+HCOO]- 503.25516 210.2
[M+CH3COO]- 517.27081 212.6
[M+Na-2H]- 479.23163 203.7
[M]+ 458.25641 217.5
[M]- 458.25751 217.5
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.