CID 3008415

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

Structural Information

Molecular Formula
C33H45F2N7O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(=CC(F)F)C(=O)C(=O)NC3CC3)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C33H45F2N7O6/c1-17(2)25(41-28(44)23-15-36-11-12-37-23)29(45)40-22(14-33(3,4)5)32(48)42-16-18-7-6-8-20(18)26(42)30(46)39-21(13-24(34)35)27(43)31(47)38-19-9-10-19/h11-13,15,17-20,22,24-26H,6-10,14,16H2,1-5H3,(H,38,47)(H,39,46)(H,40,45)(H,41,44)/t18?,20?,22-,25-,26-/m0/s1
InChIKey
GOLZNAKTMOSETB-MFQMLCHFSA-N
Compound name
(3S)-N-[5-(cyclopropylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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

673.33997 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.34725 237.1
[M+Na]+ 696.32919 232.0
[M-H]- 672.33269 240.0
[M+NH4]+ 691.37379 231.1
[M+K]+ 712.30313 229.9
[M+H-H2O]+ 656.33723 230.6
[M+HCOO]- 718.33817 242.2
[M+CH3COO]- 732.35382 281.4
[M+Na-2H]- 694.31464 253.9
[M]+ 673.33942 235.2
[M]- 673.34052 235.2
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.