CID 6478194

Chembl94981

Structural Information

Molecular Formula
C35H42N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/S(=O)(=O)C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H42N4O7S/c1-25(2)22-30(39-35(43)46-24-27-14-8-4-9-15-27)34(42)38-31(23-26-12-6-3-7-13-26)33(41)37-28(18-19-32(36)40)20-21-47(44,45)29-16-10-5-11-17-29/h3-17,20-21,25,28,30-31H,18-19,22-24H2,1-2H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/b21-20+/t28-,30-,31-/m0/s1
InChIKey
QYICDBYGNFVTJB-PSUNEHQGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-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

662.2774 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.28468 255.4
[M+Na]+ 685.26662 248.1
[M-H]- 661.27012 260.2
[M+NH4]+ 680.31122 251.4
[M+K]+ 701.24056 246.5
[M+H-H2O]+ 645.27466 243.6
[M+HCOO]- 707.27560 265.0
[M+CH3COO]- 721.29125 276.3
[M+Na-2H]- 683.25207 250.9
[M]+ 662.27685 256.2
[M]- 662.27795 256.2
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.