PubChemLite - 27676-62-6 (C48H69N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2C(=O)N(C(=O)N(C2=O)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3

InChIKey

VNQNXQYZMPJLQX-UHFFFAOYSA-N

Compound name

1,3,5-tris[(3,5-ditert-butyl-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]+	784.52588	289.7
[M+Na]+	806.50782	293.6
[M-H]-	782.51132	295.8
[M+NH4]+	801.55242	281.1
[M+K]+	822.48176	291.6
[M+H-H2O]+	766.51586	278.7
[M+HCOO]-	828.51680	287.5
[M+CH3COO]-	842.53245	298.8
[M+Na-2H]-	804.49327	287.3
[M]+	783.51805	297.7
[M]-	783.51915	297.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.52588

289.7

[M+Na]+

806.50782

293.6

[M-H]-

782.51132

295.8

[M+NH4]+

801.55242

281.1

[M+K]+

822.48176

291.6

[M+H-H2O]+

766.51586

278.7

[M+HCOO]-

828.51680

287.5

[M+CH3COO]-

842.53245

298.8

[M+Na-2H]-

804.49327

287.3

[M]+

783.51805

297.7

[M]-

783.51915

297.7

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

27676-62-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe