CID 507053

(4r)-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-2-[[(1s)-1-carboxybutyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C35H59N5O11
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C35H59N5O11/c1-6-11-24(35(50)51)37-32(47)26(19-22-12-9-8-10-13-22)39-34(49)30(21(5)7-2)40-33(48)25(18-20(3)4)38-31(46)23(14-16-28(42)43)36-27(41)15-17-29(44)45/h20-26,30H,6-19H2,1-5H3,(H,36,41)(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,42,43)(H,44,45)(H,50,51)/t21-,23+,24-,25-,26-,30-/m0/s1
InChIKey
KXMYIIZLASQWNZ-AJSSQJHRSA-N
Compound name
(4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.4211 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.42838 257.4
[M+Na]+ 748.41032 253.6
[M-H]- 724.41382 261.2
[M+NH4]+ 743.45492 262.3
[M+K]+ 764.38426 248.5
[M+H-H2O]+ 708.41836 236.1
[M+HCOO]- 770.41930 218.1
[M+CH3COO]- 784.43495 294.7
[M+Na-2H]- 746.39577 293.8
[M]+ 725.42055 289.5
[M]- 725.42165 289.5
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.