CID 511065

Isopropyl n-[(1s)-1-[[(1s)-1-benzyl-2-oxo-2-[1-[2-oxo-2-[[(1s)-1-phenylethyl]amino]acetyl]butylamino]ethyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C32H44N4O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
InChI
InChI=1S/C32H44N4O6/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/h8-13,15-18,20-22,25-27H,7,14,19H2,1-6H3,(H,33,40)(H,34,38)(H,35,39)(H,36,41)/t22-,25?,26-,27-/m0/s1
InChIKey
SNHDTEKTHWUSBJ-DSWLUDHWSA-N
Compound name
propan-2-yl N-[(2S)-1-[[(2S)-1-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-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

580.3261 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.33338 245.8
[M+Na]+ 603.31532 238.8
[M-H]- 579.31882 249.1
[M+NH4]+ 598.35992 239.7
[M+K]+ 619.28926 240.7
[M+H-H2O]+ 563.32336 235.1
[M+HCOO]- 625.32430 259.4
[M+CH3COO]- 639.33995 270.3
[M+Na-2H]- 601.30077 235.0
[M]+ 580.32555 246.1
[M]- 580.32665 246.1
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.