CID 9911716

138046-43-2

Structural Information

Molecular Formula
C31H36N2O
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)N(CC2=CC3=C(C=C2)C4=CC=CC=C4C3)C5CCCCCC5)C
InChI
InChI=1S/C31H36N2O/c1-21-16-22(2)30(23(3)17-21)32-31(34)33(27-11-6-4-5-7-12-27)20-24-14-15-29-26(18-24)19-25-10-8-9-13-28(25)29/h8-10,13-18,27H,4-7,11-12,19-20H2,1-3H3,(H,32,34)
InChIKey
FMLJREWZCZHGGW-UHFFFAOYSA-N
Compound name
1-cycloheptyl-1-(9H-fluoren-2-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

28
Patents

452.28278 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.29006 217.4
[M+Na]+ 475.27200 219.6
[M-H]- 451.27550 229.7
[M+NH4]+ 470.31660 229.1
[M+K]+ 491.24594 217.4
[M+H-H2O]+ 435.28004 209.4
[M+HCOO]- 497.28098 234.4
[M+CH3COO]- 511.29663 224.5
[M+Na-2H]- 473.25745 214.1
[M]+ 452.28223 212.4
[M]- 452.28333 212.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe