CID 504184

Chembl13514

Structural Information

Molecular Formula
C34H53N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NC2CC2)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C34H53N7O6/c1-6-21(5)28(41-31(44)25(17-20(3)4)39-32(45)27-19-35-15-16-36-27)33(46)40-26(18-22-11-9-8-10-12-22)30(43)38-24(7-2)29(42)34(47)37-23-13-14-23/h15-16,19-26,28H,6-14,17-18H2,1-5H3,(H,37,47)(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t21-,24-,25-,26-,28-/m0/s1
InChIKey
GMPCTWAWIRXJDC-PKQHSRECSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.40576 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.41304 240.0
[M+Na]+ 678.39498 231.5
[M-H]- 654.39848 243.6
[M+NH4]+ 673.43958 249.6
[M+K]+ 694.36892 231.3
[M+H-H2O]+ 638.40302 231.6
[M+HCOO]- 700.40396 226.3
[M+CH3COO]- 714.41961 284.7
[M+Na-2H]- 676.38043 230.5
[M]+ 655.40521 238.9
[M]- 655.40631 238.9
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.