CID 508328

Benzyl n-[(1s)-1-[[(1s,2r)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C34H45N3O6S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C34H45N3O6S/c1-25(2)20-21-37(44(41,42)29-18-12-7-13-19-29)23-31(38)30(22-27-14-8-5-9-15-27)35-33(39)32(26(3)4)36-34(40)43-24-28-16-10-6-11-17-28/h5-19,25-26,30-32,38H,20-24H2,1-4H3,(H,35,39)(H,36,40)/t30-,31+,32-/m0/s1
InChIKey
VRYZRGWOBMRTHO-QAXCHELISA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.3029 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.31018 248.6
[M+Na]+ 646.29212 242.2
[M-H]- 622.29562 254.3
[M+NH4]+ 641.33672 247.2
[M+K]+ 662.26606 241.3
[M+H-H2O]+ 606.30016 237.2
[M+HCOO]- 668.30110 257.5
[M+CH3COO]- 682.31675 269.4
[M+Na-2H]- 644.27757 243.9
[M]+ 623.30235 251.8
[M]- 623.30345 251.8
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.