CID 49767764

4-[[(5s)-5-(benzyloxycarbonylamino)-6-[[(1s)-1-benzyloxycarbonyl-5-[(4-hydroxy-4-oxo-butanoyl)amino]pentyl]amino]-6-oxo-hexyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C35H46N4O11
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCNC(=O)CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C35H46N4O11/c40-29(17-19-31(42)43)36-21-9-7-15-27(39-35(48)50-24-26-13-5-2-6-14-26)33(46)38-28(34(47)49-23-25-11-3-1-4-12-25)16-8-10-22-37-30(41)18-20-32(44)45/h1-6,11-14,27-28H,7-10,15-24H2,(H,36,40)(H,37,41)(H,38,46)(H,39,48)(H,42,43)(H,44,45)/t27-,28-/m0/s1
InChIKey
KGTFJMCWQAGBIL-NSOVKSMOSA-N
Compound name
4-[[(5S)-6-[[(2S)-6-(3-carboxypropanoylamino)-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.3163 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.32358 241.1
[M+Na]+ 721.30552 256.3
[M-H]- 697.30902 253.6
[M+NH4]+ 716.35012 252.7
[M+K]+ 737.27946 246.3
[M+H-H2O]+ 681.31356 244.2
[M+HCOO]- 743.31450 234.9
[M+CH3COO]- 757.33015 281.8
[M+Na-2H]- 719.29097 231.8
[M]+ 698.31575 232.8
[M]- 698.31685 232.8
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.