CID 473339

(2s)-2-[[(2s)-2-acetamido-3-(1-naphthyl)propanoyl]amino]-n-[(1s)-1-[[[(1s)-2-[[(1s)-1-[[(1s)-2-amino-1-(1-naphthylmethyl)-2-oxo-ethyl]carbamoyl]propyl]amino]-1-benzyl-2-oxo-ethyl]amino]methyl]-2-phenyl-ethyl]butanamide

Structural Information

Molecular Formula
C54H61N7O6
SMILES
CC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)CN[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC)C(=O)N[C@@H](CC3=CC=CC4=CC=CC=C43)C(=O)N)NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)NC(=O)C
InChI
InChI=1S/C54H61N7O6/c1-4-45(60-54(67)49(57-35(3)62)33-41-27-17-25-39-23-13-15-29-44(39)41)51(64)58-42(30-36-18-8-6-9-19-36)34-56-48(31-37-20-10-7-11-21-37)53(66)59-46(5-2)52(65)61-47(50(55)63)32-40-26-16-24-38-22-12-14-28-43(38)40/h6-29,42,45-49,56H,4-5,30-34H2,1-3H3,(H2,55,63)(H,57,62)(H,58,64)(H,59,66)(H,60,67)(H,61,65)/t42-,45-,46-,47-,48-,49-/m0/s1
InChIKey
ZRSOKUYWTUFOII-QOTWLCLSSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

903.4683 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.47558 290.3
[M+Na]+ 926.45752 296.2
[M-H]- 902.46102 297.8
[M+NH4]+ 921.50212 296.5
[M+K]+ 942.43146 288.5
[M+H-H2O]+ 886.46556 266.5
[M+HCOO]- 948.46650 296.5
[M+CH3COO]- 962.48215 298.6
[M+Na-2H]- 924.44297 327.8
[M]+ 903.46775 347.5
[M]- 903.46885 347.5
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.