PubChemLite - Nsc691600 (C28H39N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1C)C)N2C(=O)N(C(=O)N2C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C)C)C)C

InChI

InChI=1S/C28H39N3O3/c1-15-16(2)18(4)23(19(5)17(15)3)31-26(34)29(12)25(33)30(31)22-14-20(27(6,7)8)13-21(24(22)32)28(9,10)11/h13-14,32H,1-12H3

InChIKey

HAKAIRQQUKYEAJ-UHFFFAOYSA-N

Compound name

1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazolidine-3,5-dione

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]+	466.30641	218.0
[M+Na]+	488.28835	230.4
[M-H]-	464.29185	225.6
[M+NH4]+	483.33295	225.9
[M+K]+	504.26229	224.4
[M+H-H2O]+	448.29639	210.0
[M+HCOO]-	510.29733	231.4
[M+CH3COO]-	524.31298	244.4
[M+Na-2H]-	486.27380	212.3
[M]+	465.29858	226.2
[M]-	465.29968	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.30641

218.0

[M+Na]+

488.28835

230.4

[M-H]-

464.29185

225.6

[M+NH4]+

483.33295

225.9

[M+K]+

504.26229

224.4

[M+H-H2O]+

448.29639

210.0

[M+HCOO]-

510.29733

231.4

[M+CH3COO]-

524.31298

244.4

[M+Na-2H]-

486.27380

212.3

[M]+

465.29858

226.2

[M]-

465.29968

226.2

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

Nsc691600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe