CID 15958663

Butyl 2-[[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate

Structural Information

Molecular Formula
C37H53N5O11S
SMILES
CCCCOC(=O)C1=CC=CC=C1NC(=O)O[C@@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C37H53N5O11S/c1-9-11-18-51-31(45)25-14-12-13-15-26(25)38-33(47)52-23-19-27(42(21-23)30(44)28(35(3,4)5)39-34(48)53-36(6,7)8)29(43)40-37(20-22(37)10-2)32(46)41-54(49,50)24-16-17-24/h10,12-15,22-24,27-28H,2,9,11,16-21H2,1,3-8H3,(H,38,47)(H,39,48)(H,40,43)(H,41,46)/t22?,23-,27+,28-,37?/m1/s1
InChIKey
AZOUIXJJBKOMCO-LGGKQXGYSA-N
Compound name
butyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.34625 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.35353 225.8
[M+Na]+ 798.33547 235.0
[M-H]- 774.33897 229.7
[M+NH4]+ 793.38007 230.2
[M+K]+ 814.30941 223.6
[M+H-H2O]+ 758.34351 205.7
[M+HCOO]- 820.34445 232.0
[M+CH3COO]- 834.36010 287.4
[M+Na-2H]- 796.32092 251.2
[M]+ 775.34570 249.4
[M]- 775.34680 249.4
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.