CID 16727492

(1s,2s,4r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-butanoyl]-n-[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3-azabicyclo[2.2.1]heptane-2-carboxamide

Structural Information

Molecular Formula
C34H49N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C34H49N7O6/c1-4-8-24(29(42)33(46)37-22-12-13-22)38-32(45)28-21-11-14-23(17-21)41(28)34(47)26(19(2)3)39-31(44)27(20-9-6-5-7-10-20)40-30(43)25-18-35-15-16-36-25/h15-16,18-24,26-28H,4-14,17H2,1-3H3,(H,37,46)(H,38,45)(H,39,44)(H,40,43)/t21-,23+,24-,26-,27-,28-/m0/s1
InChIKey
GMCRLIUPRFVNQR-KIRSIUOBSA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

651.37445 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.38173 233.7
[M+Na]+ 674.36367 226.1
[M-H]- 650.36717 239.0
[M+NH4]+ 669.40827 228.1
[M+K]+ 690.33761 224.4
[M+H-H2O]+ 634.37171 227.6
[M+HCOO]- 696.37265 239.2
[M+CH3COO]- 710.38830 279.1
[M+Na-2H]- 672.34912 224.1
[M]+ 651.37390 231.2
[M]- 651.37500 231.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe