CID 455825

Chembl299531

Structural Information

Molecular Formula
C27H40N4O3
SMILES
CC(C)(C)NC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)NC(C)(C)C)O
InChI
InChI=1S/C27H40N4O3/c1-26(2,3)28-24(33)30(17-21-13-9-7-10-14-21)19-23(32)20-31(25(34)29-27(4,5)6)18-22-15-11-8-12-16-22/h7-16,23,32H,17-20H2,1-6H3,(H,28,33)(H,29,34)
InChIKey
DFQJKQKFAYTKKW-UHFFFAOYSA-N
Compound name
1-benzyl-1-[3-[benzyl(tert-butylcarbamoyl)amino]-2-hydroxypropyl]-3-tert-butylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.31003 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.31731 217.8
[M+Na]+ 491.29925 215.6
[M-H]- 467.30275 223.9
[M+NH4]+ 486.34385 224.7
[M+K]+ 507.27319 215.3
[M+H-H2O]+ 451.30729 208.0
[M+HCOO]- 513.30823 236.3
[M+CH3COO]- 527.32388 249.0
[M+Na-2H]- 489.28470 218.1
[M]+ 468.30948 218.7
[M]- 468.31058 218.7
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

No patent data available for this compound.