CID 471560

4-((2s)-2-{(2s)-2-[(tert-butoxy)carbonylamino]-4-carbamoylbutanoylamino}-3-carbamoylpropanoylamino)(4s,3r)-3-hydroxy-n-(2-methylbutyl)-5-phenylpentanamide

Structural Information

Molecular Formula
C30H48N6O8
SMILES
CCC(C)CNC(=O)C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C30H48N6O8/c1-6-18(2)17-33-26(40)16-23(37)21(14-19-10-8-7-9-11-19)34-28(42)22(15-25(32)39)35-27(41)20(12-13-24(31)38)36-29(43)44-30(3,4)5/h7-11,18,20-23,37H,6,12-17H2,1-5H3,(H2,31,38)(H2,32,39)(H,33,40)(H,34,42)(H,35,41)(H,36,43)/t18?,20-,21-,22-,23+/m0/s1
InChIKey
NMSCMFRGOFXUJI-WOKOGVOJSA-N
Compound name
tert-butyl N-[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-5-(2-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

620.35333 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.36061 215.1
[M+Na]+ 643.34255 232.6
[M-H]- 619.34605 234.0
[M+NH4]+ 638.38715 226.7
[M+K]+ 659.31649 225.8
[M+H-H2O]+ 603.35059 214.5
[M+HCOO]- 665.35153 197.8
[M+CH3COO]- 679.36718 279.9
[M+Na-2H]- 641.32800 275.1
[M]+ 620.35278 202.7
[M]- 620.35388 202.7
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.