CID 462203

Peptide 7140

Structural Information

Molecular Formula
C44H59N5O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)OC(=O)C1CCN(CC1)C(=O)[C@@H](CC2=CC=CC3=CC=CC=C32)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)OCC(C)C
InChI
InChI=1S/C44H59N5O8/c1-27(2)23-37(41(52)48-38(29(5)6)39(45)50)57-43(54)32-19-21-49(22-20-32)42(53)36(25-33-17-12-16-31-15-10-11-18-34(31)33)46-40(51)35(24-30-13-8-7-9-14-30)47-44(55)56-26-28(3)4/h7-18,27-29,32,35-38H,19-26H2,1-6H3,(H2,45,50)(H,46,51)(H,47,55)(H,48,52)/t35-,36-,37+,38+/m1/s1
InChIKey
BEDFWZHAUMLCKV-RNATXAOGSA-N
Compound name
[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] 1-[(2R)-2-[[(2R)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

785.43634 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.44362 274.6
[M+Na]+ 808.42556 276.8
[M-H]- 784.42906 278.8
[M+NH4]+ 803.47016 278.0
[M+K]+ 824.39950 266.2
[M+H-H2O]+ 768.43360 251.3
[M+HCOO]- 830.43454 278.7
[M+CH3COO]- 844.45019 307.5
[M+Na-2H]- 806.41101 306.0
[M]+ 785.43579 318.0
[M]- 785.43689 318.0
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

patents stripe