CID 515251

Chembl71945

Structural Information

Molecular Formula
C29H50N6O9
SMILES
CCC(CC)NC(=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/C29H50N6O9/c1-7-18(8-2)30-29(44)34-24(17(5)6)27(41)32-19(14-22(36)35-11-9-10-12-35)25(39)31-20(15-23(37)38)26(40)33-21(28(42)43)13-16(3)4/h16-21,24H,7-15H2,1-6H3,(H,31,39)(H,32,41)(H,33,40)(H,37,38)(H,42,43)(H2,30,34,44)/t19-,20-,21-,24-/m0/s1
InChIKey
HYFSMUBVIBQRAP-CIEVZJJWSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

626.36395 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.37123 233.2
[M+Na]+ 649.35317 251.9
[M-H]- 625.35667 253.1
[M+NH4]+ 644.39777 249.9
[M+K]+ 665.32711 246.2
[M+H-H2O]+ 609.36121 236.6
[M+HCOO]- 671.36215 209.7
[M+CH3COO]- 685.37780 277.1
[M+Na-2H]- 647.33862 271.5
[M]+ 626.36340 223.5
[M]- 626.36450 223.5
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.