CID 485339

H-a-k-f-w-w

Structural Information

Molecular Formula
C46H55N11O6
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C=O)NC(=O)[C@H](CC6=CN=CN6)N
InChI
InChI=1S/C46H55N11O6/c1-28(53-43(60)36(48)22-32-25-49-27-52-32)42(59)55-39(17-9-10-18-47)44(61)56-40(19-29-11-3-2-4-12-29)46(63)57-41(21-31-24-51-38-16-8-6-14-35(31)38)45(62)54-33(26-58)20-30-23-50-37-15-7-5-13-34(30)37/h2-8,11-16,23-28,33,36,39-41,50-51H,9-10,17-22,47-48H2,1H3,(H,49,52)(H,53,60)(H,54,62)(H,55,59)(H,56,61)(H,57,63)/t28-,33-,36-,39-,40-,41-/m0/s1
InChIKey
QFLDUTODYYIUDB-QCWUPYMSSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

857.43365 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.44093 272.2
[M+Na]+ 880.42287 276.9
[M-H]- 856.42637 274.1
[M+NH4]+ 875.46747 276.3
[M+K]+ 896.39681 278.5
[M+H-H2O]+ 840.43091 247.4
[M+HCOO]- 902.43185 276.3
[M+CH3COO]- 916.44750 278.6
[M+Na-2H]- 878.40832 290.0
[M]+ 857.43310 319.9
[M]- 857.43420 319.9
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.