CID 515261

Chembl68987

Structural Information

Molecular Formula
C28H46N6O9
SMILES
CCC(CC)NC(=O)NC1CCN(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/C28H46N6O9/c1-5-17(6-2)29-28(43)32-18-9-12-34(26(18)40)21(15-22(35)33-10-7-8-11-33)25(39)30-19(14-23(36)37)24(38)31-20(27(41)42)13-16(3)4/h16-21H,5-15H2,1-4H3,(H,30,39)(H,31,38)(H,36,37)(H,41,42)(H2,29,32,43)/t18?,19-,20-,21-/m0/s1
InChIKey
WPJOSDRKMMGXIN-KTYMLHDXSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-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

610.33264 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.33992 236.4
[M+Na]+ 633.32186 235.1
[M-H]- 609.32536 236.6
[M+NH4]+ 628.36646 251.3
[M+K]+ 649.29580 234.9
[M+H-H2O]+ 593.32990 215.5
[M+HCOO]- 655.33084 226.7
[M+CH3COO]- 669.34649 269.6
[M+Na-2H]- 631.30731 256.7
[M]+ 610.33209 260.8
[M]- 610.33319 260.8
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.