CID 481842

[s-[1r*,2s*(2s*,3r*)]-n-[n-[3-[[3-[[(1,1-dimethylehtoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl)-l-valyl]-l-phenylaanamide

Structural Information

Molecular Formula
C39H55N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)[C@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C39H55N5O6/c1-26(2)35(44-36(47)30(40)21-27-15-9-6-10-16-27)37(48)42-31(22-28-17-11-7-12-18-28)33(45)24-41-25-34(46)32(23-29-19-13-8-14-20-29)43-38(49)50-39(3,4)5/h6-20,26,30-35,41,45-46H,21-25,40H2,1-5H3,(H,42,48)(H,43,49)(H,44,47)/t30-,31-,32-,33+,34+,35-/m0/s1
InChIKey
DMSIBPVYGZBGRP-RREQWFKZSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.4152 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.42248 262.9
[M+Na]+ 712.40442 251.7
[M-H]- 688.40792 265.3
[M+NH4]+ 707.44902 256.4
[M+K]+ 728.37836 253.8
[M+H-H2O]+ 672.41246 251.6
[M+HCOO]- 734.41340 272.0
[M+CH3COO]- 748.42905 287.5
[M+Na-2H]- 710.38987 254.4
[M]+ 689.41465 259.3
[M]- 689.41575 259.3
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.