CID 3007875

Chembl2371679

Structural Information

Molecular Formula
C33H49N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C33H49N7O6/c1-5-10-22(26(41)31(45)36-21-14-15-21)37-29(43)24-13-9-18-40(24)32(46)27(33(2,3)4)39-30(44)25(20-11-7-6-8-12-20)38-28(42)23-19-34-16-17-35-23/h16-17,19-22,24-25,27H,5-15,18H2,1-4H3,(H,36,45)(H,37,43)(H,38,42)(H,39,44)/t22-,24-,25+,27-/m0/s1
InChIKey
TUYVLHMUEJTDNN-UQBYDPJISA-N
Compound name
N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

639.37445 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.38173 233.5
[M+Na]+ 662.36367 226.3
[M-H]- 638.36717 239.4
[M+NH4]+ 657.40827 225.4
[M+K]+ 678.33761 224.8
[M+H-H2O]+ 622.37171 225.7
[M+HCOO]- 684.37265 240.6
[M+CH3COO]- 698.38830 275.2
[M+Na-2H]- 660.34912 226.5
[M]+ 639.37390 230.1
[M]- 639.37500 230.1
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.