PubChemLite - 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazine-2,4,6(1h,3h,5h)-trione (C60H81N3O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=CC(=CC(=C2O)C3CCCCC3)CN4C(=O)N(C(=O)N(C4=O)CC5=CC(=C(C(=C5)C6CCCCC6)O)C7CCCCC7)CC8=CC(=C(C(=C8)C9CCCCC9)O)C1CCCCC1

InChI

InChI=1S/C60H81N3O6/c64-55-49(43-19-7-1-8-20-43)31-40(32-50(55)44-21-9-2-10-22-44)37-61-58(67)62(38-41-33-51(45-23-11-3-12-24-45)56(65)52(34-41)46-25-13-4-14-26-46)60(69)63(59(61)68)39-42-35-53(47-27-15-5-16-28-47)57(66)54(36-42)48-29-17-6-18-30-48/h31-36,43-48,64-66H,1-30,37-39H2

InChIKey

PKYNGKRCTDKWSY-UHFFFAOYSA-N

Compound name

1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

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]+	940.61983	310.5
[M+Na]+	962.60177	296.9
[M-H]-	938.60527	320.8
[M+NH4]+	957.64637	288.3
[M+K]+	978.57571	290.0
[M+H-H2O]+	922.60981	285.7
[M+HCOO]-	984.61075	294.3
[M+CH3COO]-	998.62640	299.5
[M+Na-2H]-	960.58722	287.8
[M]+	939.61200	285.1
[M]-	939.61310	285.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

940.61983

310.5

[M+Na]+

962.60177

296.9

[M-H]-

938.60527

320.8

[M+NH4]+

957.64637

288.3

[M+K]+

978.57571

290.0

[M+H-H2O]+

922.60981

285.7

[M+HCOO]-

984.61075

294.3

[M+CH3COO]-

998.62640

299.5

[M+Na-2H]-

960.58722

287.8

[M]+

939.61200

285.1

[M]-

939.61310

285.1

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

1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazine-2,4,6(1h,3h,5h)-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe