CID 49776735

(2s,5s)-7-(3-chlorophenyl)-3-[(2s)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethyl-butanoyl]-n-[(1s)-1-[2-(3,3-difluoroazetidin-1-yl)-2-oxo-acetyl]butyl]-9-oxa-3,8-diazaspiro[4.4]non-7-ene-2-carboxamide

Structural Information

Molecular Formula
C36H48ClF2N5O6
SMILES
CCC[C@@H](C(=O)C(=O)N1CC(C1)(F)F)NC(=O)[C@@H]2C[C@]3(CC(=NO3)C4=CC(=CC=C4)Cl)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CC5CCCCC5
InChI
InChI=1S/C36H48ClF2N5O6/c1-5-10-25(29(46)32(48)43-20-36(38,39)21-43)40-31(47)27-18-35(17-26(42-50-35)23-13-9-14-24(37)16-23)19-44(27)33(49)30(34(2,3)4)41-28(45)15-22-11-7-6-8-12-22/h9,13-14,16,22,25,27,30H,5-8,10-12,15,17-21H2,1-4H3,(H,40,47)(H,41,45)/t25-,27-,30+,35+/m0/s1
InChIKey
XLESBDWEKNOXDK-TVGDRKHKSA-N
Compound name
(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(3,3-difluoroazetidin-1-yl)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

719.3261 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.33338 265.6
[M+Na]+ 742.31532 259.6
[M-H]- 718.31882 271.4
[M+NH4]+ 737.35992 258.2
[M+K]+ 758.28926 261.9
[M+H-H2O]+ 702.32336 251.1
[M+HCOO]- 764.32430 260.9
[M+CH3COO]- 778.33995 281.0
[M+Na-2H]- 740.30077 253.0
[M]+ 719.32555 270.1
[M]- 719.32665 270.1
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

patents stripe