CID 511071

Chembl118965

Structural Information

Molecular Formula
C32H50N4O6
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](C)C1CCCCC1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
InChI
InChI=1S/C32H50N4O6/c1-7-14-25(28(37)31(40)33-22(6)24-17-12-9-13-18-24)34-29(38)26(19-23-15-10-8-11-16-23)35-30(39)27(20(2)3)36-32(41)42-21(4)5/h8,10-11,15-16,20-22,24-27H,7,9,12-14,17-19H2,1-6H3,(H,33,40)(H,34,38)(H,35,39)(H,36,41)/t22-,25-,26-,27-/m0/s1
InChIKey
YSWAFGYIEKRDNC-OXCFDMGDSA-N
Compound name
propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(1S)-1-cyclohexylethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.37305 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.38033 245.4
[M+Na]+ 609.36227 235.9
[M-H]- 585.36577 247.4
[M+NH4]+ 604.40687 247.2
[M+K]+ 625.33621 238.3
[M+H-H2O]+ 569.37031 235.6
[M+HCOO]- 631.37125 225.2
[M+CH3COO]- 645.38690 271.7
[M+Na-2H]- 607.34772 232.3
[M]+ 586.37250 241.8
[M]- 586.37360 241.8
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.