CID 16727494

(1s,2s,4r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-n-[3-(cyclopropylamino)-1-(2,2-difluoroethyl)-2,3-dioxo-propyl]-3-azabicyclo[2.2.1]heptane-2-carboxamide

Structural Information

Molecular Formula
C34H47F2N7O6
SMILES
CC(C)(C)[C@@H](C(=O)N1[C@@H]2CC[C@@H](C2)[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/C34H47F2N7O6/c1-34(2,3)28(42-30(46)25(18-7-5-4-6-8-18)41-29(45)23-17-37-13-14-38-23)33(49)43-21-12-9-19(15-21)26(43)31(47)40-22(16-24(35)36)27(44)32(48)39-20-10-11-20/h13-14,17-22,24-26,28H,4-12,15-16H2,1-3H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t19-,21+,22?,25-,26-,28+/m0/s1
InChIKey
ZFLQXBHAPHZFGU-BHELGVPOSA-N
Compound name
(1R,3S,4S)-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.3556 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.36288 232.9
[M+Na]+ 710.34482 225.7
[M-H]- 686.34832 236.0
[M+NH4]+ 705.38942 226.1
[M+K]+ 726.31876 224.1
[M+H-H2O]+ 670.35286 226.4
[M+HCOO]- 732.35380 235.1
[M+CH3COO]- 746.36945 283.3
[M+Na-2H]- 708.33027 255.2
[M]+ 687.35505 228.3
[M]- 687.35615 228.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.