CID 471377

Kh-164

Structural Information

Molecular Formula
C57H76N8O9
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=CC5=CC=CC=C54)NC(=O)C
InChI
InChI=1S/C57H76N8O9/c1-34(2)28-43(49(67)33-50(68)60-45(29-35(3)4)53(70)62-44(52(58)69)30-38-18-10-8-11-19-38)61-56(73)51(36(5)6)64-54(71)46(31-39-20-12-9-13-21-39)63-55(72)48-26-17-27-65(48)57(74)47(59-37(7)66)32-41-24-16-23-40-22-14-15-25-42(40)41/h8-16,18-25,34-36,43-49,51,67H,17,26-33H2,1-7H3,(H2,58,69)(H,59,66)(H,60,68)(H,61,73)(H,62,70)(H,63,72)(H,64,71)/t43-,44-,45-,46-,47-,48-,49-,51-/m0/s1
InChIKey
WBMREBMOCPFYEP-FKUHLYKMSA-N
Compound name
(2S)-1-[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1016.57355 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5808 315.6
[M+Na]+ 1039.5628 316.2
[M-H]- 1015.5663 324.9
[M+NH4]+ 1034.6074 320.2
[M+K]+ 1055.5367 310.8
[M+H-H2O]+ 999.57081 288.9
[M+HCOO]- 1061.5718 319.4
[M+CH3COO]- 1075.5874 320.8
[M+Na-2H]- 1037.5482 352.5
[M]+ 1016.5730 369.2
[M]- 1016.5741 369.2
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.