CID 516009

Chembl327370

Structural Information

Molecular Formula
C28H36N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNC(=O)OC)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H36N4O7/c1-19(2)14-23(32-28(37)39-18-21-12-8-5-9-13-21)26(35)31-24(15-20-10-6-4-7-11-20)25(34)30-22(17-33)16-29-27(36)38-3/h4-13,17,19,22-24H,14-16,18H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)(H,32,37)/t22-,23-,24-/m0/s1
InChIKey
ADQVJOMRGDIRFL-HJOGWXRNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methoxycarbonylamino)-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

1
References

0
Patents

540.2584 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26568 231.4
[M+Na]+ 563.24762 226.5
[M-H]- 539.25112 235.3
[M+NH4]+ 558.29222 233.2
[M+K]+ 579.22156 227.6
[M+H-H2O]+ 523.25566 220.0
[M+HCOO]- 585.25660 249.3
[M+CH3COO]- 599.27225 258.1
[M+Na-2H]- 561.23307 225.9
[M]+ 540.25785 233.2
[M]- 540.25895 233.2
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.