CID 3009732

(3s,3as,6r,6ar)-n-[1-ethyl-2,3-dioxo-3-[[(1s)-1-phenylethyl]amino]propyl]-6-fluoro-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
C36H48FN7O6
SMILES
CCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)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)F
InChI
InChI=1S/C36H48FN7O6/c1-7-26(31(45)35(49)40-21(6)22-11-9-8-10-12-22)41-34(48)30-23-13-14-25(37)24(23)18-44(30)36(50)29(20(4)5)43-33(47)28(19(2)3)42-32(46)27-17-38-15-16-39-27/h8-12,15-17,19-21,23-26,28-30H,7,13-14,18H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t21-,23-,24-,25+,26?,28-,29-,30-/m0/s1
InChIKey
YJPGBIHFENVXAH-RUCXXOEBSA-N
Compound name
(3S,3aS,6R,6aR)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-6-fluoro-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

693.365 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.37228 255.0
[M+Na]+ 716.35422 246.8
[M-H]- 692.35772 259.1
[M+NH4]+ 711.39882 251.3
[M+K]+ 732.32816 249.1
[M+H-H2O]+ 676.36226 245.6
[M+HCOO]- 738.36320 260.6
[M+CH3COO]- 752.37885 289.9
[M+Na-2H]- 714.33967 274.7
[M]+ 693.36445 294.0
[M]- 693.36555 294.0
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.