CID 16727493

(1s,2s,4r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-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
C35H51N7O6
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=CN=C5
InChI
InChI=1S/C35H51N7O6/c1-5-9-24(28(43)33(47)38-22-13-14-22)39-32(46)27-21-12-15-23(18-21)42(27)34(48)29(35(2,3)4)41-31(45)26(20-10-7-6-8-11-20)40-30(44)25-19-36-16-17-37-25/h16-17,19-24,26-27,29H,5-15,18H2,1-4H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t21-,23+,24-,26-,27-,29+/m0/s1
InChIKey
OOZXCWJJMGBLCW-MGXHVHHSSA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-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

0
Patents

665.3901 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.39738 236.4
[M+Na]+ 688.37932 228.9
[M-H]- 664.38282 241.7
[M+NH4]+ 683.42392 230.5
[M+K]+ 704.35326 227.4
[M+H-H2O]+ 648.38736 231.0
[M+HCOO]- 710.38830 241.0
[M+CH3COO]- 724.40395 280.6
[M+Na-2H]- 686.36477 249.5
[M]+ 665.38955 234.2
[M]- 665.39065 234.2
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

No patent data available for this compound.