CID 501897

Benzyl n-[(1s)-1-[[(1s)-2-[[(1s)-4-amino-1-(2-cyanovinyl)-4-oxo-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate

Structural Information

Molecular Formula
C30H37N5O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C=CC#N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H37N5O5/c1-21(2)18-25(35-30(39)40-20-23-12-7-4-8-13-23)29(38)34-26(19-22-10-5-3-6-11-22)28(37)33-24(14-9-17-31)15-16-27(32)36/h3-14,21,24-26H,15-16,18-20H2,1-2H3,(H2,32,36)(H,33,37)(H,34,38)(H,35,39)/t24-,25+,26+/m1/s1
InChIKey
OIWFWJFBRVUVDY-ZNZIZOMTSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1-cyano-6-oxohex-1-en-3-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

547.2795 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.28678 245.8
[M+Na]+ 570.26872 243.2
[M-H]- 546.27222 247.1
[M+NH4]+ 565.31332 246.3
[M+K]+ 586.24266 240.8
[M+H-H2O]+ 530.27676 228.2
[M+HCOO]- 592.27770 258.2
[M+CH3COO]- 606.29335 264.6
[M+Na-2H]- 568.25417 236.7
[M]+ 547.27895 238.7
[M]- 547.28005 238.7
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.