CID 16727501

(1s,2s,4r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-[[(2s)-2-(methanesulfonamido)propanoyl]amino]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
C33H52F2N6O8S
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NC(CC(F)F)C(=O)C(=O)NC4CC4)C(C)(C)C)NS(=O)(=O)C
InChI
InChI=1S/C33H52F2N6O8S/c1-17(40-50(5,48)49)28(43)38-24(18-9-7-6-8-10-18)29(44)39-27(33(2,3)4)32(47)41-21-14-11-19(15-21)25(41)30(45)37-22(16-23(34)35)26(42)31(46)36-20-12-13-20/h17-25,27,40H,6-16H2,1-5H3,(H,36,46)(H,37,45)(H,38,43)(H,39,44)/t17-,19-,21+,22?,24-,25-,27+/m0/s1
InChIKey
PHJDUHROFHADCS-IVRUYYCGSA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methanesulfonamido)propanoyl]amino]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

730.3535 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.36078 237.5
[M+Na]+ 753.34272 241.9
[M-H]- 729.34622 241.4
[M+NH4]+ 748.38732 241.5
[M+K]+ 769.31666 239.8
[M+H-H2O]+ 713.35076 216.2
[M+HCOO]- 775.35170 242.8
[M+CH3COO]- 789.36735 290.8
[M+Na-2H]- 751.32817 263.7
[M]+ 730.35295 270.0
[M]- 730.35405 270.0
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.