CID 15955405

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

Structural Information

Molecular Formula
C37H57N7O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C(C)(C)CC(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C37H57N7O6/c1-9-11-25(28(45)33(48)40-23-14-15-23)41-32(47)27-24-13-10-12-22(24)20-44(27)35(50)30(36(4,5)6)43-34(49)29(37(7,8)18-21(2)3)42-31(46)26-19-38-16-17-39-26/h16-17,19,21-25,27,29-30H,9-15,18,20H2,1-8H3,(H,40,48)(H,41,47)(H,42,46)(H,43,49)/t22?,24?,25?,27-,29-,30+/m0/s1
InChIKey
YSIGBAILURXUKE-MYNMHDGISA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2R)-3,3,5-trimethyl-2-(pyrazine-2-carbonylamino)hexanoyl]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

695.437 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.44428 247.5
[M+Na]+ 718.42622 240.7
[M-H]- 694.42972 252.4
[M+NH4]+ 713.47082 240.9
[M+K]+ 734.40016 239.9
[M+H-H2O]+ 678.43426 243.1
[M+HCOO]- 740.43520 252.5
[M+CH3COO]- 754.45085 287.5
[M+Na-2H]- 716.41167 255.9
[M]+ 695.43645 266.4
[M]- 695.43755 266.4
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.