CID 3011892

Chembl414805

Structural Information

Molecular Formula
C35H49F2N7O6
SMILES
CC(C)(C)[C@@H](C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC3CC3)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C35H49F2N7O6/c1-35(2,3)29(43-31(47)26(19-8-5-4-6-9-19)42-30(46)24-17-38-14-15-39-24)34(50)44-18-20-10-7-11-22(20)27(44)32(48)41-23(16-25(36)37)28(45)33(49)40-21-12-13-21/h14-15,17,19-23,25-27,29H,4-13,16,18H2,1-3H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t20?,22?,23?,26-,27-,29+/m0/s1
InChIKey
QPYZXCRQKIZTNC-BZYZTYLLSA-N
Compound name
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

701.3712 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.37848 234.7
[M+Na]+ 724.36042 226.8
[M-H]- 700.36392 238.9
[M+NH4]+ 719.40502 226.8
[M+K]+ 740.33436 225.4
[M+H-H2O]+ 684.36846 227.8
[M+HCOO]- 746.36940 237.1
[M+CH3COO]- 760.38505 284.9
[M+Na-2H]- 722.34587 259.5
[M]+ 701.37065 228.7
[M]- 701.37175 228.7
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.