CID 3009739

(3s,3as,6r,6ar)-n-[3-(cyclopropylamino)-1-ethyl-2,3-dioxo-propyl]-6-(methoxymethoxy)-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C33H49N7O8
SMILES
CCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CC[C@H]([C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)OCOC
InChI
InChI=1S/C33H49N7O8/c1-7-22(28(41)32(45)36-19-8-9-19)37-31(44)27-20-10-11-24(48-16-47-6)21(20)15-40(27)33(46)26(18(4)5)39-30(43)25(17(2)3)38-29(42)23-14-34-12-13-35-23/h12-14,17-22,24-27H,7-11,15-16H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t20-,21-,22?,24+,25-,26-,27-/m0/s1
InChIKey
VZEWTIFQHBJNAW-GPIXWBHVSA-N
Compound name
(3S,3aS,6R,6aR)-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6-(methoxymethoxy)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-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

671.36426 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.37154 235.5
[M+Na]+ 694.35348 238.8
[M-H]- 670.35698 236.1
[M+NH4]+ 689.39808 237.9
[M+K]+ 710.32742 234.3
[M+H-H2O]+ 654.36152 212.7
[M+HCOO]- 716.36246 239.3
[M+CH3COO]- 730.37811 283.7
[M+Na-2H]- 692.33893 254.7
[M]+ 671.36371 264.4
[M]- 671.36481 264.4
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.