CID 508326

Benzyl n-[(1s)-3-amino-1-[[(1s,2r)-1-benzyl-2-hydroxy-3-[propylsulfonyl(sec-butyl)amino]propyl]carbamoyl]-3-oxo-propyl]carbamate

Structural Information

Molecular Formula
C29H42N4O7S
SMILES
CCCS(=O)(=O)N(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)OCC2=CC=CC=C2)O)C(C)CC
InChI
InChI=1S/C29H42N4O7S/c1-4-16-41(38,39)33(21(3)5-2)19-26(34)24(17-22-12-8-6-9-13-22)31-28(36)25(18-27(30)35)32-29(37)40-20-23-14-10-7-11-15-23/h6-15,21,24-26,34H,4-5,16-20H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)/t21?,24-,25-,26+/m0/s1
InChIKey
MPOWOYALZVLPQL-QVUUIZLDSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[butan-2-yl(propylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2774 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.28468 239.6
[M+Na]+ 613.26662 233.4
[M-H]- 589.27012 242.0
[M+NH4]+ 608.31122 239.3
[M+K]+ 629.24056 233.6
[M+H-H2O]+ 573.27466 228.9
[M+HCOO]- 635.27560 249.5
[M+CH3COO]- 649.29125 265.8
[M+Na-2H]- 611.25207 234.4
[M]+ 590.27685 242.6
[M]- 590.27795 242.6
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.