CID 9809760

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

Structural Information

Molecular Formula
C34H51N7O6
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)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN5
InChI
InChI=1S/C34H51N7O6/c1-5-9-23(26(42)31(45)37-21-13-14-21)38-30(44)25-20-12-15-22(18-20)41(25)33(47)27(34(2,3)4)40-29(43)24(19-10-7-6-8-11-19)39-32(46)28-35-16-17-36-28/h16-17,19-25,27H,5-15,18H2,1-4H3,(H,35,36)(H,37,45)(H,38,44)(H,39,46)(H,40,43)/t20-,22+,23-,24-,25-,27+/m0/s1
InChIKey
UQPRBBKDZFQGMJ-LGLIZEIXSA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(1H-imidazole-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-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

653.3901 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.39738 231.1
[M+Na]+ 676.37932 223.3
[M-H]- 652.38282 236.3
[M+NH4]+ 671.42392 227.1
[M+K]+ 692.35326 221.8
[M+H-H2O]+ 636.38736 227.4
[M+HCOO]- 698.38830 235.4
[M+CH3COO]- 712.40395 275.7
[M+Na-2H]- 674.36477 243.4
[M]+ 653.38955 253.5
[M]- 653.39065 253.5
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

No patent data available for this compound.