CID 3008416

(3s)-n-[3,3-difluoro-1-[2-oxo-2-(sec-butylamino)acetyl]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
C34H49F2N7O6
SMILES
CCC(C)NC(=O)C(=O)C(=CC(F)F)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C34H49F2N7O6/c1-8-19(4)39-32(48)28(44)22(14-25(35)36)40-31(47)27-21-11-9-10-20(21)17-43(27)33(49)23(15-34(5,6)7)41-30(46)26(18(2)3)42-29(45)24-16-37-12-13-38-24/h12-14,16,18-21,23,25-27H,8-11,15,17H2,1-7H3,(H,39,48)(H,40,47)(H,41,46)(H,42,45)/t19?,20?,21?,23-,26-,27-/m0/s1
InChIKey
HAKJYDDXGHUVTP-ZPXIMTNMSA-N
Compound name
(3S)-N-[5-(butan-2-ylamino)-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

689.3712 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.37848 254.8
[M+Na]+ 712.36042 253.7
[M-H]- 688.36392 254.5
[M+NH4]+ 707.40502 260.7
[M+K]+ 728.33436 249.5
[M+H-H2O]+ 672.36846 246.3
[M+HCOO]- 734.36940 234.5
[M+CH3COO]- 748.38505 287.2
[M+Na-2H]- 710.34587 270.8
[M]+ 689.37065 286.1
[M]- 689.37175 286.1
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.