CID 11071262

Dtxsid101033514

Structural Information

Molecular Formula
C31H47N3O3
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.36176 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.36904 228.0
[M+Na]+ 532.35098 236.7
[M+NH4]+ 527.39558 230.8
[M+K]+ 548.32492 235.1
[M-H]- 508.35448 228.6
[M+Na-2H]- 530.33643 230.6
[M]+ 509.36121 229.3
[M]- 509.36231 229.3
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

No patent data available for this compound.