CID 15955412

Chembl2371797

Structural Information

Molecular Formula
C34H51N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22-,24-,26+,27+/m0/s1
InChIKey
JNDNFSGZRXGNJK-DWCTXBLLSA-N
Compound name
(3S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

653.3901 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.39738 239.7
[M+Na]+ 676.37932 234.5
[M-H]- 652.38282 245.0
[M+NH4]+ 671.42392 234.7
[M+K]+ 692.35326 233.2
[M+H-H2O]+ 636.38736 235.0
[M+HCOO]- 698.38830 246.3
[M+CH3COO]- 712.40395 278.8
[M+Na-2H]- 674.36477 246.5
[M]+ 653.38955 241.0
[M]- 653.39065 241.0
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.