CID 3072912

N-(2,6-diisopropylphenyl)-n'-(2-(1-methyl-1h-indol-3-yl)hexyl)urea

Structural Information

Molecular Formula
C28H39N3O
SMILES
CCCCC(CNC(=O)NC1=C(C=CC=C1C(C)C)C(C)C)C2=CN(C3=CC=CC=C32)C
InChI
InChI=1S/C28H39N3O/c1-7-8-12-21(25-18-31(6)26-16-10-9-13-24(25)26)17-29-28(32)30-27-22(19(2)3)14-11-15-23(27)20(4)5/h9-11,13-16,18-21H,7-8,12,17H2,1-6H3,(H2,29,30,32)
InChIKey
RTINIKMXELNHKC-UHFFFAOYSA-N
Compound name
1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1-methylindol-3-yl)hexyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.30933 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.31661 215.5
[M+Na]+ 456.29855 219.0
[M-H]- 432.30205 221.3
[M+NH4]+ 451.34315 226.3
[M+K]+ 472.27249 213.5
[M+H-H2O]+ 416.30659 205.9
[M+HCOO]- 478.30753 234.0
[M+CH3COO]- 492.32318 241.3
[M+Na-2H]- 454.28400 211.0
[M]+ 433.30878 219.2
[M]- 433.30988 219.2
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.