CID 472284

Boc-val-val-.beta.-homophe-phe-val-val-nh2

Structural Information

Molecular Formula
C44H67N7O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H67N7O8/c1-25(2)34(38(45)53)48-41(56)36(27(5)6)49-39(54)32(23-30-20-16-13-17-21-30)47-33(52)24-31(22-29-18-14-12-15-19-29)46-40(55)35(26(3)4)50-42(57)37(28(7)8)51-43(58)59-44(9,10)11/h12-21,25-28,31-32,34-37H,22-24H2,1-11H3,(H2,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,54)(H,50,57)(H,51,58)/t31-,32-,34-,35-,36-,37-/m0/s1
InChIKey
RIXQNCGZOMLJNL-UKYISURLSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

821.5051 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.51238 282.4
[M+Na]+ 844.49432 282.9
[M-H]- 820.49782 290.9
[M+NH4]+ 839.53892 286.9
[M+K]+ 860.46826 274.3
[M+H-H2O]+ 804.50236 259.0
[M+HCOO]- 866.50330 287.0
[M+CH3COO]- 880.51895 320.9
[M+Na-2H]- 842.47977 323.9
[M]+ 821.50455 332.9
[M]- 821.50565 332.9
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.