CID 131679

Nevanimibe

Structural Information

Molecular Formula
C27H39N3O
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC2(CCCC2)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
InChIKey
PKKNCEXEVUFFFI-UHFFFAOYSA-N
Compound name
1-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

267
Patents

421.30933 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.31661 210.0
[M+Na]+ 444.29855 218.3
[M+NH4]+ 439.34315 218.1
[M+K]+ 460.27249 211.3
[M-H]- 420.30205 216.8
[M+Na-2H]- 442.28400 217.4
[M]+ 421.30878 213.0
[M]- 421.30988 213.0
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