CID 15958710

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

Structural Information

Molecular Formula
C33H45N5O11S
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)OCC)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C33H45N5O11S/c1-7-19-17-33(19,29(42)37-50(45,46)21-14-15-21)36-26(39)24-16-20(18-38(24)27(40)25(32(4,5)6)35-30(43)48-9-3)49-31(44)34-23-13-11-10-12-22(23)28(41)47-8-2/h7,10-13,19-21,24-25H,1,8-9,14-18H2,2-6H3,(H,34,44)(H,35,43)(H,36,39)(H,37,42)/t19?,20-,24+,25-,33?/m1/s1
InChIKey
QNZITODWGJKZAV-RCPJZGHNSA-N
Compound name
ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.2836 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.29088 219.6
[M+Na]+ 742.27282 228.2
[M-H]- 718.27632 222.9
[M+NH4]+ 737.31742 223.8
[M+K]+ 758.24676 218.1
[M+H-H2O]+ 702.28086 199.8
[M+HCOO]- 764.28180 225.7
[M+CH3COO]- 778.29745 279.3
[M+Na-2H]- 740.25827 244.5
[M]+ 719.28305 242.9
[M]- 719.28415 242.9
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.