CID 5289560

3-[n-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylmethylbenzene

Structural Information

Molecular Formula
C35H38N2O5S
SMILES
C1=CC=C(C=C1)CC[C@@H](CCS(=O)(=O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1
InChIKey
VXIINIMESJGNGI-LQJZCPKCSA-N
Compound name
benzyl N-[(2S)-1-[[(3S)-1-benzylsulfonyl-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.2501 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.25738 244.3
[M+Na]+ 621.23932 241.3
[M-H]- 597.24282 253.2
[M+NH4]+ 616.28392 244.0
[M+K]+ 637.21326 235.9
[M+H-H2O]+ 581.24736 231.5
[M+HCOO]- 643.24830 256.8
[M+CH3COO]- 657.26395 257.8
[M+Na-2H]- 619.22477 243.8
[M]+ 598.24955 246.2
[M]- 598.25065 246.2
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.