CID 3008410

(3s)-n-[3,3-difluoro-1-[2-oxo-2-(sec-butylamino)acetyl]prop-1-enyl]-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
C32H45F2N7O6
SMILES
CCC(C)NC(=O)C(=O)C(=CC(F)F)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C32H45F2N7O6/c1-7-18(6)37-31(46)27(42)21(13-23(33)34)38-30(45)26-20-10-8-9-19(20)15-41(26)32(47)25(17(4)5)40-29(44)24(16(2)3)39-28(43)22-14-35-11-12-36-22/h11-14,16-20,23-26H,7-10,15H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t18?,19?,20?,24-,25-,26-/m0/s1
InChIKey
AXZWGOFPKKVWSV-QFEBIQKESA-N
Compound name
(3S)-N-[5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-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

661.33997 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.34725 249.3
[M+Na]+ 684.32919 241.8
[M-H]- 660.33269 249.1
[M+NH4]+ 679.37379 247.3
[M+K]+ 700.30313 244.3
[M+H-H2O]+ 644.33723 240.1
[M+HCOO]- 706.33817 253.4
[M+CH3COO]- 720.35382 283.2
[M+Na-2H]- 682.31464 269.6
[M]+ 661.33942 244.6
[M]- 661.34052 244.6
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.