PubChemLite - Dtxsid101033514 (C31H47N3O3)

Structural Information

Molecular Formula

SMILES

CC1CC(C(C(C1)C(C)(C)C)OC(=O)CC2=NC(=NN2C(=O)C)C3=CC=C(C=C3)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C31H47N3O3/c1-19-16-23(30(6,7)8)27(24(17-19)31(9,10)11)37-26(36)18-25-32-28(33-34(25)20(2)35)21-12-14-22(15-13-21)29(3,4)5/h12-15,19,23-24,27H,16-18H2,1-11H3

InChIKey

CGNNCKBNYAQRAV-UHFFFAOYSA-N

Compound name

(2,6-ditert-butyl-4-methylcyclohexyl) 2-[2-acetyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]acetate

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]+	510.36904	229.3
[M+Na]+	532.35098	232.8
[M-H]-	508.35448	234.8
[M+NH4]+	527.39558	234.3
[M+K]+	548.32492	229.1
[M+H-H2O]+	492.35902	220.4
[M+HCOO]-	554.35996	235.9
[M+CH3COO]-	568.37561	248.4
[M+Na-2H]-	530.33643	223.8
[M]+	509.36121	231.9
[M]-	509.36231	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.36904

229.3

[M+Na]+

532.35098

232.8

[M-H]-

508.35448

234.8

[M+NH4]+

527.39558

234.3

[M+K]+

548.32492

229.1

[M+H-H2O]+

492.35902

220.4

[M+HCOO]-

554.35996

235.9

[M+CH3COO]-

568.37561

248.4

[M+Na-2H]-

530.33643

223.8

[M]+

509.36121

231.9

[M]-

509.36231

231.9

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

Dtxsid101033514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe