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

33
Patents

470.25696 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.264236 209.0
[M+Na]+ 493.246178 209.4
[M-H]- 469.249684 210.0
[M+NH4]+ 488.290783 221.9
[M+K]+ 509.220118 203.1
[M+H-H2O]+ 453.254220 195.3
[M+HCOO]- 515.255161 211.9
[M+CH3COO]- 529.270811 212.9
[M+Na-2H]- 491.231626 210.9
[M]+ 470.25641142 211.0
[M]- 470.25750858 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