CID 482210

(4s)-4-[n-((1s)-1-{n-[(1s)-1-(n-{(1s)-3-methyl-1-[n-(3-methylbutyl)carbamoyl]butyl}carbamoyl)-3-phenylpropyl]carbamoyl}butyl)carbamoyl]-4-(phenylcarbonylamino)butanoic acid

Structural Information

Molecular Formula
C38H55N5O7
SMILES
CCC[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C38H55N5O7/c1-6-13-29(41-37(49)31(20-21-33(44)45)40-34(46)28-16-11-8-12-17-28)36(48)42-30(19-18-27-14-9-7-10-15-27)38(50)43-32(24-26(4)5)35(47)39-23-22-25(2)3/h7-12,14-17,25-26,29-32H,6,13,18-24H2,1-5H3,(H,39,47)(H,40,46)(H,41,49)(H,42,48)(H,43,50)(H,44,45)/t29-,30-,31-,32-/m0/s1
InChIKey
IQDGDJXQXMCSAQ-YDPTYEFTSA-N
Compound name
(4S)-4-benzamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

693.41016 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.41744 241.9
[M+Na]+ 716.39938 261.2
[M-H]- 692.40288 256.7
[M+NH4]+ 711.44398 256.1
[M+K]+ 732.37332 254.1
[M+H-H2O]+ 676.40742 246.1
[M+HCOO]- 738.40836 226.9
[M+CH3COO]- 752.42401 292.0
[M+Na-2H]- 714.38483 235.2
[M]+ 693.40961 231.9
[M]- 693.41071 231.9
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.