CID 515370

Chembl99950

Structural Information

Molecular Formula
C32H55N5O9
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C32H55N5O9/c1-10-19(11-2)25(39)35-23(31(5,6)7)27(41)33-20(17-22(38)37-14-12-13-15-37)26(40)36-24(32(8,9)30(45)46)28(42)34-21(29(43)44)16-18(3)4/h18-21,23-24H,10-17H2,1-9H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)(H,43,44)(H,45,46)/t20-,21-,23+,24+/m0/s1
InChIKey
YBXVNJUHCJDTMR-NEUULRRLSA-N
Compound name
(3S)-4-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

653.39996 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.40724 227.4
[M+Na]+ 676.38918 244.1
[M-H]- 652.39268 248.2
[M+NH4]+ 671.43378 246.7
[M+K]+ 692.36312 242.5
[M+H-H2O]+ 636.39722 227.9
[M+HCOO]- 698.39816 208.7
[M+CH3COO]- 712.41381 278.9
[M+Na-2H]- 674.37463 262.9
[M]+ 653.39941 223.9
[M]- 653.40051 223.9
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.