CID 15958709

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

Structural Information

Molecular Formula
C32H43N5O11S
SMILES
CCOC(=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(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C32H43N5O11S/c1-7-18-16-32(18,28(41)36-49(44,45)20-13-14-20)35-25(38)23-15-19(17-37(23)26(39)24(31(3,4)5)34-29(42)46-6)48-30(43)33-22-12-10-9-11-21(22)27(40)47-8-2/h7,9-12,18-20,23-24H,1,8,13-17H2,2-6H3,(H,33,43)(H,34,42)(H,35,38)(H,36,41)/t18?,19-,23+,24-,32?/m1/s1
InChIKey
USHSUTLTNGUDCH-ZDQXJIIESA-N
Compound name
ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.268 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.27528 217.2
[M+Na]+ 728.25722 225.8
[M-H]- 704.26072 220.4
[M+NH4]+ 723.30182 221.4
[M+K]+ 744.23116 215.8
[M+H-H2O]+ 688.26526 197.5
[M+HCOO]- 750.26620 223.3
[M+CH3COO]- 764.28185 277.1
[M+Na-2H]- 726.24267 242.0
[M]+ 705.26745 240.4
[M]- 705.26855 240.4
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.