CID 453082

Boc-phe-ch2ph-leu-phe-nh2

Structural Information

Molecular Formula
C48H61N5O7
SMILES
CC(C)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)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C48H61N5O7/c1-32(2)26-40(45(57)51-39(43(49)55)29-35-22-14-8-15-23-35)52-44(56)37(27-33-18-10-6-11-19-33)31-42(54)38(28-34-20-12-7-13-21-34)50-46(58)41(30-36-24-16-9-17-25-36)53-47(59)60-48(3,4)5/h6-25,32,37-42,54H,26-31H2,1-5H3,(H2,49,55)(H,50,58)(H,51,57)(H,52,56)(H,53,59)/t37-,38+,39+,40+,41+,42+/m1/s1
InChIKey
OKLXJRBROSFVFX-RUPQPXQESA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

819.4571 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.46438 277.4
[M+Na]+ 842.44632 282.9
[M-H]- 818.44982 284.5
[M+NH4]+ 837.49092 282.8
[M+K]+ 858.42026 272.5
[M+H-H2O]+ 802.45436 252.8
[M+HCOO]- 864.45530 283.3
[M+CH3COO]- 878.47095 310.1
[M+Na-2H]- 840.43177 312.6
[M]+ 819.45655 327.3
[M]- 819.45765 327.3
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.