CID 515375

Chembl320387

Structural Information

Molecular Formula
C33H57N5O8
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)CO)C(C)(C)C
InChI
InChI=1S/C33H57N5O8/c1-6-22(7-2)29(43)37-28(33(3,4)5)32(46)36-24(18-26(40)38-15-11-12-16-38)31(45)35-25(19-27(41)42)30(44)34-23(20-39)17-21-13-9-8-10-14-21/h21-25,28,39H,6-20H2,1-5H3,(H,34,44)(H,35,45)(H,36,46)(H,37,43)(H,41,42)/t23-,24-,25-,28+/m0/s1
InChIKey
PDMLBJOMRBMOLT-HQQJGFCBSA-N
Compound name
(3S)-4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.4207 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.42798 237.4
[M+Na]+ 674.40992 255.2
[M-H]- 650.41342 253.2
[M+NH4]+ 669.45452 251.5
[M+K]+ 690.38386 248.8
[M+H-H2O]+ 634.41796 239.7
[M+HCOO]- 696.41890 227.2
[M+CH3COO]- 710.43455 276.9
[M+Na-2H]- 672.39537 270.8
[M]+ 651.42015 230.0
[M]- 651.42125 230.0
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.