CID 64533

87792-13-0

Structural Information

Molecular Formula
C30H34N2O3
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C30H34N2O3/c1-2-3-14-26-27(33)31(24-10-6-4-7-11-24)32(25-12-8-5-9-13-25)28(26)35-29(34)30-18-21-15-22(19-30)17-23(16-21)20-30/h4-13,21-23H,2-3,14-20H2,1H3
InChIKey
FOBIEMIYPMYDIM-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) adamantane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

470.25696 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.26424 209.0
[M+Na]+ 493.24618 209.4
[M-H]- 469.24968 210.0
[M+NH4]+ 488.29078 221.9
[M+K]+ 509.22012 203.1
[M+H-H2O]+ 453.25422 195.3
[M+HCOO]- 515.25516 211.9
[M+CH3COO]- 529.27081 212.9
[M+Na-2H]- 491.23163 210.9
[M]+ 470.25641 211.0
[M]- 470.25751 211.0
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

patents stripe