CID 20673357

Piperazinone, 1,1',1''-(1,3,5-triazine-2,4,6-triyltris((cyclohexylimino)-2,1-ethanediyl))tris(3,3,5,5-tetramethyl-

Structural Information

Molecular Formula
C51H84N12O3
SMILES
CC1(CN(C(=O)C(N1)(C)C)CC(=NC2CCCCC2)C3=NC(=NC(=N3)C(=NC4CCCCC4)CN5CC(NC(C5=O)(C)C)(C)C)C(=NC6CCCCC6)CN7CC(NC(C7=O)(C)C)(C)C)C
InChI
InChI=1S/C51H84N12O3/c1-46(2)31-61(43(64)49(7,8)58-46)28-37(52-34-22-16-13-17-23-34)40-55-41(38(53-35-24-18-14-19-25-35)29-62-32-47(3,4)59-50(9,10)44(62)65)57-42(56-40)39(54-36-26-20-15-21-27-36)30-63-33-48(5,6)60-51(11,12)45(63)66/h34-36,58-60H,13-33H2,1-12H3
InChIKey
YAURUTJBKCXUAB-UHFFFAOYSA-N
Compound name
1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

912.67896 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.68624 265.8
[M+Na]+ 935.66818 269.5
[M-H]- 911.67168 253.3
[M+NH4]+ 930.71278 263.1
[M+K]+ 951.64212 245.0
[M+H-H2O]+ 895.67622 243.3
[M+HCOO]- 957.67716 264.3
[M+CH3COO]- 971.69281 267.3
[M+Na-2H]- 933.65363 277.0
[M]+ 912.67841 278.5
[M]- 912.67951 278.5
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

patents stripe