CID 452601

Boc-phe-phe-ch2ph-leu-phe-nh2

Structural Information

Molecular Formula
C57H70N6O8
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)[C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C57H70N6O8/c1-38(2)31-47(53(67)60-46(51(58)65)34-41-25-15-8-16-26-41)61-52(66)44(32-39-21-11-6-12-22-39)37-50(64)45(33-40-23-13-7-14-24-40)59-54(68)48(35-42-27-17-9-18-28-42)62-55(69)49(36-43-29-19-10-20-30-43)63-56(70)71-57(3,4)5/h6-30,38,44-50,64H,31-37H2,1-5H3,(H2,58,65)(H,59,68)(H,60,67)(H,61,66)(H,62,69)(H,63,70)/t44-,45+,46+,47+,48+,49+,50+/m1/s1
InChIKey
GYFHTEOWKRLODY-GPBZZYCGSA-N
Compound name
tert-butyl N-[(2S)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

966.5255 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.53278 299.3
[M+Na]+ 989.51472 304.4
[M-H]- 965.51822 308.6
[M+NH4]+ 984.55932 305.1
[M+K]+ 1005.4887 293.9
[M+H-H2O]+ 949.52276 272.7
[M+HCOO]- 1011.5237 305.0
[M+CH3COO]- 1025.5394 333.8
[M+Na-2H]- 987.50017 337.3
[M]+ 966.52495 354.3
[M]- 966.52605 354.3
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.