CID 3008411

(3s)-n-[3,3-difluoro-1-[2-oxo-2-[[(1s)-1-phenylethyl]amino]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
C36H45F2N7O6
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)C(=O)C(=CC(F)F)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C36H45F2N7O6/c1-19(2)28(43-32(47)26-17-39-14-15-40-26)33(48)44-29(20(3)4)36(51)45-18-23-12-9-13-24(23)30(45)34(49)42-25(16-27(37)38)31(46)35(50)41-21(5)22-10-7-6-8-11-22/h6-8,10-11,14-17,19-21,23-24,27-30H,9,12-13,18H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t21-,23?,24?,28-,29-,30-/m0/s1
InChIKey
PLBZHEQASJZLAK-QPJSALMTSA-N
Compound name
(3S)-N-[1,1-difluoro-4,5-dioxo-5-[[(1S)-1-phenylethyl]amino]pent-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

709.33997 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.34725 256.4
[M+Na]+ 732.32919 258.6
[M-H]- 708.33269 259.1
[M+NH4]+ 727.37379 259.5
[M+K]+ 748.30313 253.7
[M+H-H2O]+ 692.33723 244.7
[M+HCOO]- 754.33817 260.3
[M+CH3COO]- 768.35382 290.3
[M+Na-2H]- 730.31464 276.0
[M]+ 709.33942 296.6
[M]- 709.34052 296.6
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.