CID 514242

(2s)-3-[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[2.2.2]octane-2-carboxamide

Structural Information

Molecular Formula
C36H53N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCC(N2C(=O)C(C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5)CC3
InChI
InChI=1S/C36H53N7O6/c1-5-9-25(29(44)34(48)39-23-14-15-23)40-33(47)28-22-12-16-24(17-13-22)43(28)35(49)30(36(2,3)4)42-32(46)27(21-10-7-6-8-11-21)41-31(45)26-20-37-18-19-38-26/h18-25,27-28,30H,5-17H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22?,24?,25-,27-,28-,30?/m0/s1
InChIKey
XSPSVPCUAASXRP-OTBSYZORSA-N
Compound name
(3S)-2-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

679.40576 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.41304 233.8
[M+Na]+ 702.39498 223.5
[M-H]- 678.39848 230.3
[M+NH4]+ 697.43958 226.1
[M+K]+ 718.36892 222.9
[M+H-H2O]+ 662.40302 227.4
[M+HCOO]- 724.40396 228.3
[M+CH3COO]- 738.41961 287.2
[M+Na-2H]- 700.38043 244.1
[M]+ 679.40521 232.3
[M]- 679.40631 232.3
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