CID 49767772

4-[[(5s)-6-amino-5-[[(2s)-2-[[(2s)-2-benzamido-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoyl]amino]-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoyl]amino]-6-oxo-hexyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C37H55N7O13
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)N
InChI
InChI=1S/C37H55N7O13/c38-34(54)25(12-4-7-21-39-28(45)15-18-31(48)49)42-36(56)27(14-6-9-23-41-30(47)17-20-33(52)53)44-37(57)26(43-35(55)24-10-2-1-3-11-24)13-5-8-22-40-29(46)16-19-32(50)51/h1-3,10-11,25-27H,4-9,12-23H2,(H2,38,54)(H,39,45)(H,40,46)(H,41,47)(H,42,56)(H,43,55)(H,44,57)(H,48,49)(H,50,51)(H,52,53)/t25-,26-,27-/m0/s1
InChIKey
UQXJSKGCLOLNKK-QKDODKLFSA-N
Compound name
4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-benzamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-6-(3-carboxypropanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

805.3858 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.39308 268.7
[M+Na]+ 828.37502 264.2
[M-H]- 804.37852 271.5
[M+NH4]+ 823.41962 269.6
[M+K]+ 844.34896 261.3
[M+H-H2O]+ 788.38306 246.9
[M+HCOO]- 850.38400 270.2
[M+CH3COO]- 864.39965 309.5
[M+Na-2H]- 826.36047 305.4
[M]+ 805.38525 298.0
[M]- 805.38635 298.0
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.