CID 15958647

Isopropyl 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
C36H51N5O11S
SMILES
CC(C)OC(=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/C36H51N5O11S/c1-10-21-18-36(21,31(45)40-53(48,49)23-15-16-23)39-28(42)26-17-22(51-32(46)37-25-14-12-11-13-24(25)30(44)50-20(2)3)19-41(26)29(43)27(34(4,5)6)38-33(47)52-35(7,8)9/h10-14,20-23,26-27H,1,15-19H2,2-9H3,(H,37,46)(H,38,47)(H,39,42)(H,40,45)/t21?,22-,26+,27-,36?/m1/s1
InChIKey
SCWXBKZDEDQIDP-KHHYQYPRSA-N
Compound name
propan-2-yl 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

761.33057 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.33785 222.8
[M+Na]+ 784.31979 231.9
[M-H]- 760.32329 227.3
[M+NH4]+ 779.36439 227.4
[M+K]+ 800.29373 220.5
[M+H-H2O]+ 744.32783 202.7
[M+HCOO]- 806.32877 229.3
[M+CH3COO]- 820.34442 285.9
[M+Na-2H]- 782.30524 248.9
[M]+ 761.33002 248.1
[M]- 761.33112 248.1
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

No patent data available for this compound.