CID 5279080

Boc-phe.psi.[ch2nh]-val-glu-nhch2ch2ch2ph

Structural Information

Molecular Formula
C33H48N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC1=CC=CC=C1)NC[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H48N4O6/c1-23(2)29(35-22-26(21-25-15-10-7-11-16-25)36-32(42)43-33(3,4)5)31(41)37-27(18-19-28(38)39)30(40)34-20-12-17-24-13-8-6-9-14-24/h6-11,13-16,23,26-27,29,35H,12,17-22H2,1-5H3,(H,34,40)(H,36,42)(H,37,41)(H,38,39)/t26-,27-,29-/m0/s1
InChIKey
BQKPYJNWJMGGRP-YCVJPRETSA-N
Compound name
(4S)-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.35736 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.36464 247.8
[M+Na]+ 619.34658 240.6
[M-H]- 595.35008 249.6
[M+NH4]+ 614.39118 234.6
[M+K]+ 635.32052 241.0
[M+H-H2O]+ 579.35462 237.1
[M+HCOO]- 641.35556 222.6
[M+CH3COO]- 655.37121 269.5
[M+Na-2H]- 617.33203 241.0
[M]+ 596.35681 248.5
[M]- 596.35791 248.5
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.