CID 455836

Chembl441628

Structural Information

Molecular Formula
C28H42N4O4
SMILES
CC(C)(C)NC(=O)N(CC1=CC=CC=C1)C[C@@H]([C@H](CN(CC2=CC=CC=C2)C(=O)NC(C)(C)C)O)O
InChI
InChI=1S/C28H42N4O4/c1-27(2,3)29-25(35)31(17-21-13-9-7-10-14-21)19-23(33)24(34)20-32(26(36)30-28(4,5)6)18-22-15-11-8-12-16-22/h7-16,23-24,33-34H,17-20H2,1-6H3,(H,29,35)(H,30,36)/t23-,24-/m0/s1
InChIKey
OGADRKKLSAAZEH-ZEQRLZLVSA-N
Compound name
1-benzyl-1-[(2S,3S)-4-[benzyl(tert-butylcarbamoyl)amino]-2,3-dihydroxybutyl]-3-tert-butylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.32062 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.32790 223.3
[M+Na]+ 521.30984 219.7
[M-H]- 497.31334 227.8
[M+NH4]+ 516.35444 228.1
[M+K]+ 537.28378 220.2
[M+H-H2O]+ 481.31788 213.8
[M+HCOO]- 543.31882 239.2
[M+CH3COO]- 557.33447 252.7
[M+Na-2H]- 519.29529 222.1
[M]+ 498.32007 223.5
[M]- 498.32117 223.5
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.