CID 515357

Chembl100904

Structural Information

Molecular Formula
C28H45N5O11
SMILES
CCC(CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C28H45N5O11/c1-5-16(6-2)24(39)29-18(13-22(35)36)26(41)30-17(12-21(34)33-9-7-8-10-33)25(40)31-19(14-23(37)38)27(42)32-20(28(43)44)11-15(3)4/h15-20H,5-14H2,1-4H3,(H,29,39)(H,30,41)(H,31,40)(H,32,42)(H,35,36)(H,37,38)(H,43,44)/t17-,18-,19-,20-/m0/s1
InChIKey
UPTZIYUNAJLGLL-MUGJNUQGSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-(2-ethylbutanoylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.3116 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.31888 234.8
[M+Na]+ 650.30082 231.9
[M-H]- 626.30432 251.5
[M+NH4]+ 645.34542 249.3
[M+K]+ 666.27476 229.0
[M+H-H2O]+ 610.30886 214.2
[M+HCOO]- 672.30980 209.7
[M+CH3COO]- 686.32545 271.7
[M+Na-2H]- 648.28627 262.5
[M]+ 627.31105 263.7
[M]- 627.31215 263.7
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.