CID 453519

Boc-phe[ch(oh)ch2]phe-ile-phe-nh2

Structural Information

Molecular Formula
C39H52N4O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C39H52N4O6/c1-6-26(2)34(37(47)41-32(35(40)45)24-29-20-14-9-15-21-29)43-36(46)30(22-27-16-10-7-11-17-27)25-33(44)31(23-28-18-12-8-13-19-28)42-38(48)49-39(3,4)5/h7-21,26,30-34,44H,6,22-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,46)/t26-,30-,31-,32-,33-,34-/m0/s1
InChIKey
BPOHHXKBFDNMAK-PRKMUNIXSA-N
Compound name
tert-butyl N-[(2S,3S,5S)-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

672.3887 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.39598 262.2
[M+Na]+ 695.37792 252.6
[M-H]- 671.38142 265.9
[M+NH4]+ 690.42252 257.2
[M+K]+ 711.35186 253.8
[M+H-H2O]+ 655.38596 250.9
[M+HCOO]- 717.38690 271.8
[M+CH3COO]- 731.40255 283.4
[M+Na-2H]- 693.36337 252.9
[M]+ 672.38815 260.3
[M]- 672.38925 260.3
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.