CID 135906652

3-benzyl-3,9,10-triazaspiro(5.6)dodecan-8,11-dione azine

Structural Information

Molecular Formula
C32H42N8O2
SMILES
C1C2(CC(=O)NN/C(=N\N=C\3/NNC(=O)CC4(C3)CCN(CC4)CC5=CC=CC=C5)/C2)CCN(C1)CC6=CC=CC=C6
InChI
InChI=1S/C32H42N8O2/c41-29-21-31(11-15-39(16-12-31)23-25-7-3-1-4-8-25)19-27(35-37-29)33-34-28-20-32(22-30(42)38-36-28)13-17-40(18-14-32)24-26-9-5-2-6-10-26/h1-10H,11-24H2,(H,33,35)(H,34,36)(H,37,41)(H,38,42)
InChIKey
PDUOKOJUFLFFKH-UHFFFAOYSA-N
Compound name
(8Z)-3-benzyl-8-[(Z)-(3-benzyl-11-oxo-3,9,10-triazaspiro[5.6]dodecan-8-ylidene)hydrazinylidene]-3,9,10-triazaspiro[5.6]dodecan-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.3431 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.35038 248.9
[M+Na]+ 593.33232 250.4
[M-H]- 569.33582 253.7
[M+NH4]+ 588.37692 246.5
[M+K]+ 609.30626 244.7
[M+H-H2O]+ 553.34036 228.9
[M+HCOO]- 615.34130 248.6
[M+CH3COO]- 629.35695 247.0
[M+Na-2H]- 591.31777 244.6
[M]+ 570.34255 228.9
[M]- 570.34365 228.9
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.