CID 3008006

(3s)-n-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C32H45N7O7
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCC(=O)C3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C32H45N7O7/c1-6-7-21(27(41)31(45)35-18-8-9-18)36-30(44)26-19-10-11-23(40)20(19)15-39(26)32(46)25(17(4)5)38-29(43)24(16(2)3)37-28(42)22-14-33-12-13-34-22/h12-14,16-21,24-26H,6-11,15H2,1-5H3,(H,35,45)(H,36,44)(H,37,42)(H,38,43)/t19?,20?,21?,24-,25-,26-/m0/s1
InChIKey
DYAKPYOYBFHZSG-LBKPICANSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

639.3381 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.34538 237.0
[M+Na]+ 662.32732 232.4
[M-H]- 638.33082 242.6
[M+NH4]+ 657.37192 232.1
[M+K]+ 678.30126 230.9
[M+H-H2O]+ 622.33536 231.5
[M+HCOO]- 684.33630 245.6
[M+CH3COO]- 698.35195 278.8
[M+Na-2H]- 660.31277 249.2
[M]+ 639.33755 260.0
[M]- 639.33865 260.0
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.