CID 515362

Chembl103876

Structural Information

Molecular Formula
C31H54N4O8
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CCC1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C31H54N4O8/c1-8-20(9-2)26(38)35-25(31(5,6)7)29(41)32-21(15-14-19-12-10-11-13-19)27(39)33-22(17-24(36)37)28(40)34-23(30(42)43)16-18(3)4/h18-23,25H,8-17H2,1-7H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)(H,36,37)(H,42,43)/t21-,22-,23-,25+/m0/s1
InChIKey
FTHRPNRPONSHBN-KELBGUDLSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-cyclopentyl-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.39417 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.40145 231.2
[M+Na]+ 633.38339 246.9
[M-H]- 609.38689 247.3
[M+NH4]+ 628.42799 246.1
[M+K]+ 649.35733 244.1
[M+H-H2O]+ 593.39143 232.2
[M+HCOO]- 655.39237 213.1
[M+CH3COO]- 669.40802 272.1
[M+Na-2H]- 631.36884 223.6
[M]+ 610.39362 224.1
[M]- 610.39472 224.1
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.