CID 15955406

(3s)-n-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-2-[(2s)-2-[[(2r)-4,4-dicyclohexyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethyl-butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C44H67N7O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](CC(C4CCCCC4)C5CCCCC5)NC(=O)C6=NC=CN=C6
InChI
InChI=1S/C44H67N7O6/c1-5-13-33(37(52)42(56)47-30-20-21-30)48-41(55)36-31-19-12-18-29(31)26-51(36)43(57)38(44(2,3)4)50-39(53)34(49-40(54)35-25-45-22-23-46-35)24-32(27-14-8-6-9-15-27)28-16-10-7-11-17-28/h22-23,25,27-34,36,38H,5-21,24,26H2,1-4H3,(H,47,56)(H,48,55)(H,49,54)(H,50,53)/t29?,31?,33?,34-,36+,38-/m1/s1
InChIKey
CTZUENLVVGFLLO-QAJFZYFESA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2R)-4,4-dicyclohexyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

789.51526 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.52254 256.9
[M+Na]+ 812.50448 260.5
[M-H]- 788.50798 256.8
[M+NH4]+ 807.54908 259.0
[M+K]+ 828.47842 256.7
[M+H-H2O]+ 772.51252 230.8
[M+HCOO]- 834.51346 259.9
[M+CH3COO]- 848.52911 300.7
[M+Na-2H]- 810.48993 276.4
[M]+ 789.51471 285.0
[M]- 789.51581 285.0
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.