CID 446390

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

Structural Information

Molecular Formula
C38H49N5O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)O
InChI
InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-32,44H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29-,30-,31-,32-/m0/s1
InChIKey
WWTORRPIIMGMSP-XDIGFQIYSA-N
Compound name
tert-butyl N-[(2S,3S,5S)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

687.3632 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.37048 260.8
[M+Na]+ 710.35242 250.6
[M-H]- 686.35592 264.1
[M+NH4]+ 705.39702 254.4
[M+K]+ 726.32636 253.0
[M+H-H2O]+ 670.36046 249.2
[M+HCOO]- 732.36140 271.5
[M+CH3COO]- 746.37705 287.4
[M+Na-2H]- 708.33787 287.6
[M]+ 687.36265 257.6
[M]- 687.36375 257.6
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.