CID 515260

Chembl305482

Structural Information

Molecular Formula
C29H48N6O9
SMILES
CCC(CC)NC(=O)NC1CCCN(C1=O)[C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C29H48N6O9/c1-5-18(6-2)30-29(44)33-19-10-9-13-35(27(19)41)22(16-23(36)34-11-7-8-12-34)26(40)31-20(15-24(37)38)25(39)32-21(28(42)43)14-17(3)4/h17-22H,5-16H2,1-4H3,(H,31,40)(H,32,39)(H,37,38)(H,42,43)(H2,30,33,44)/t19?,20-,21-,22-/m0/s1
InChIKey
MDTBEWVYKFAVOG-JTGDWONASA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.34827 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.35555 240.5
[M+Na]+ 647.33749 238.5
[M-H]- 623.34099 239.4
[M+NH4]+ 642.38209 251.5
[M+K]+ 663.31143 234.8
[M+H-H2O]+ 607.34553 219.2
[M+HCOO]- 669.34647 228.3
[M+CH3COO]- 683.36212 273.6
[M+Na-2H]- 645.32294 264.2
[M]+ 624.34772 265.0
[M]- 624.34882 265.0
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.