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]+ 581.333376 245.8
[M+Na]+ 603.315318 238.8
[M-H]- 579.318824 249.1
[M+NH4]+ 598.359923 239.7
[M+K]+ 619.289258 240.7
[M+H-H2O]+ 563.323360 235.1
[M+HCOO]- 625.324301 259.4
[M+CH3COO]- 639.339951 270.3
[M+Na-2H]- 601.300766 235.0
[M]+ 580.32555142 246.1
[M]- 580.32664858 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

literature stripe

Patent stripe

No patent data available for this compound.