CID 501956

Chembl95007

Structural Information

Molecular Formula
C28H36N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNC(=O)C)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H36N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t23-,24-,25-/m0/s1
InChIKey
HNJTWNHVYYHHQE-SDHOMARFSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-acetamido-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

524.2635 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.27078 229.4
[M+Na]+ 547.25272 224.8
[M-H]- 523.25622 233.3
[M+NH4]+ 542.29732 232.0
[M+K]+ 563.22666 225.0
[M+H-H2O]+ 507.26076 218.3
[M+HCOO]- 569.26170 247.2
[M+CH3COO]- 583.27735 256.6
[M+Na-2H]- 545.23817 223.6
[M]+ 524.26295 230.0
[M]- 524.26405 230.0
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.