CID 454303

(hydroxyethyl)urea isostere deriv. 18

Structural Information

Molecular Formula
C36H42N6O5
SMILES
CC(C)(C)NC(=O)N(CC1=CC=CC=C1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H42N6O5/c1-36(2,3)41-35(47)42(22-25-14-8-5-9-15-25)23-31(43)29(20-24-12-6-4-7-13-24)39-34(46)30(21-32(37)44)40-33(45)28-19-18-26-16-10-11-17-27(26)38-28/h4-19,29-31,43H,20-23H2,1-3H3,(H2,37,44)(H,39,46)(H,40,45)(H,41,47)/t29-,30-,31+/m0/s1
InChIKey
DEBMANAPOANQRD-RWSKJCERSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.32166 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.32894 246.0
[M+Na]+ 661.31088 239.6
[M-H]- 637.31438 251.7
[M+NH4]+ 656.35548 242.5
[M+K]+ 677.28482 239.7
[M+H-H2O]+ 621.31892 234.0
[M+HCOO]- 683.31986 259.0
[M+CH3COO]- 697.33551 280.7
[M+Na-2H]- 659.29633 245.2
[M]+ 638.32111 243.8
[M]- 638.32221 243.8
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.