CID 3008414

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

Structural Information

Molecular Formula
C38H53N7O6
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C38H53N7O6/c1-8-13-27(31(46)36(50)41-23(4)24-14-10-9-11-15-24)42-35(49)30-26-17-12-16-25(26)21-45(30)37(51)32(38(5,6)7)44-34(48)29(22(2)3)43-33(47)28-20-39-18-19-40-28/h9-11,14-15,18-20,22-23,25-27,29-30,32H,8,12-13,16-17,21H2,1-7H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t23-,25?,26?,27-,29-,30-,32+/m0/s1
InChIKey
FFYFBFASQTXZRA-RHVMJBSMSA-N
Compound name
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-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

703.40576 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.41304 257.4
[M+Na]+ 726.39498 247.9
[M-H]- 702.39848 262.3
[M+NH4]+ 721.43958 253.3
[M+K]+ 742.36892 250.6
[M+H-H2O]+ 686.40302 249.0
[M+HCOO]- 748.40396 262.7
[M+CH3COO]- 762.41961 290.2
[M+Na-2H]- 724.38043 270.9
[M]+ 703.40521 289.1
[M]- 703.40631 289.1
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.