CID 91654624

(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

Molecular Formula
C24H30N4O2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.23688 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24416 199.1
[M+Na]+ 429.22610 203.3
[M-H]- 405.22960 198.0
[M+NH4]+ 424.27070 207.9
[M+K]+ 445.20004 195.0
[M+H-H2O]+ 389.23414 184.3
[M+HCOO]- 451.23508 200.9
[M+CH3COO]- 465.25073 203.4
[M+Na-2H]- 427.21155 201.9
[M]+ 406.23633 193.2
[M]- 406.23743 193.2
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.