(1r,5s)-1,2,3,4,5,6-hexahydro-3-[2-[(1r,5s)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2h-pyrido[1,2-a][1,5]diazocin-3(4h)-yl]ethyl]-1,5-methano-8h-pyrido[1,2-a][1,5]diazocin-8-one (C24H30N4O2)

Structural Information

Molecular Formula

SMILES

C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)CCN4C[C@@H]5C[C@H](C4)C6=CC=CC(=O)N6C5

InChI

InChI=1S/C24H30N4O2/c29-23-5-1-3-21-19-9-17(13-27(21)23)11-25(15-19)7-8-26-12-18-10-20(16-26)22-4-2-6-24(30)28(22)14-18/h1-6,17-20H,7-16H2/t17-,18-,19+,20+/m0/s1

InChIKey

LEXDAVFCJPDCNA-VNTMZGSJSA-N

Compound name

(1R,9S)-11-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	407.244156	199.1
[M+Na]+	429.226098	203.3
[M-H]-	405.229604	198.0
[M+NH4]+	424.270703	207.9
[M+K]+	445.200038	195.0
[M+H-H2O]+	389.234140	184.3
[M+HCOO]-	451.235081	200.9
[M+CH3COO]-	465.250731	203.4
[M+Na-2H]-	427.211546	201.9
[M]+	406.23633142	193.2
[M]-	406.23742858	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.244156

199.1

[M+Na]+

429.226098

203.3

[M-H]-

405.229604

198.0

[M+NH4]+

424.270703

207.9

[M+K]+

445.200038

195.0

[M+H-H2O]+

389.234140

184.3

[M+HCOO]-

451.235081

200.9

[M+CH3COO]-

465.250731

203.4

[M+Na-2H]-

427.211546

201.9

[M]+

406.23633142

193.2

[M]-

406.23742858

193.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(1r,5s)-1,2,3,4,5,6-hexahydro-3-[2-[(1r,5s)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2h-pyrido[1,2-a][1,5]diazocin-3(4h)-yl]ethyl]-1,5-methano-8h-pyrido[1,2-a][1,5]diazocin-8-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe