CID 15958648

Ethyl 2-[[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

Structural Information

Molecular Formula
C37H53N5O11S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C37H53N5O11S2/c1-9-20-18-37(20,32(46)41-55(49,50)22-15-16-22)40-28(43)24-17-21(19-42(24)30(44)27(35(3,4)5)38-34(48)53-36(6,7)8)52-33(47)39-29-26(31(45)51-10-2)23-13-11-12-14-25(23)54-29/h9,20-22,24,27H,1,10-19H2,2-8H3,(H,38,48)(H,39,47)(H,40,43)(H,41,46)/t20?,21-,24+,27-,37?/m1/s1
InChIKey
BACUVIMUGSIUEF-QEAMZZGMSA-N
Compound name
ethyl 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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.3183 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.32558 227.4
[M+Na]+ 830.30752 237.7
[M-H]- 806.31102 232.0
[M+NH4]+ 825.35212 232.6
[M+K]+ 846.28146 229.8
[M+H-H2O]+ 790.31556 208.8
[M+HCOO]- 852.31650 234.3
[M+CH3COO]- 866.33215 289.0
[M+Na-2H]- 828.29297 250.1
[M]+ 807.31775 253.1
[M]- 807.31885 253.1
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.