CID 512989

Chembl445620

Structural Information

Molecular Formula
C29H49N5O9
SMILES
CCC(CC)C(=O)N[C@@H](C(C)C)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/C29H49N5O9/c1-7-18(8-2)25(38)33-24(17(5)6)28(41)31-19(14-22(35)34-11-9-10-12-34)26(39)30-20(15-23(36)37)27(40)32-21(29(42)43)13-16(3)4/h16-21,24H,7-15H2,1-6H3,(H,30,39)(H,31,41)(H,32,40)(H,33,38)(H,36,37)(H,42,43)/t19-,20-,21-,24-/m0/s1
InChIKey
FCTDFLWGJPMSQB-CIEVZJJWSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

611.353 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.36028 232.7
[M+Na]+ 634.34222 250.6
[M-H]- 610.34572 250.8
[M+NH4]+ 629.38682 250.6
[M+K]+ 650.31616 245.7
[M+H-H2O]+ 594.35026 237.1
[M+HCOO]- 656.35120 210.9
[M+CH3COO]- 670.36685 272.2
[M+Na-2H]- 632.32767 226.6
[M]+ 611.35245 225.2
[M]- 611.35355 225.2
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.