CID 15958646

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

Structural Information

Molecular Formula
C33H46N5O10S
SMILES
CC(=O)C1=C[N+](=CC=C1)C(=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/C33H45N5O10S/c1-9-21-16-33(21,28(42)36-49(45,46)23-12-13-23)35-26(40)24-15-22(47-30(44)37-14-10-11-20(17-37)19(2)39)18-38(24)27(41)25(31(3,4)5)34-29(43)48-32(6,7)8/h9-11,14,17,21-25H,1,12-13,15-16,18H2,2-8H3,(H2-,34,35,36,40,42,43)/p+1/t21?,22-,24+,25-,33?/m1/s1
InChIKey
LXUZOAPDLIDDMC-QQDSMTENSA-O
Compound name
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 3-acetylpyridin-1-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.2965 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.30378 211.9
[M+Na]+ 727.28572 223.1
[M-H]- 703.28922 257.5
[M+NH4]+ 722.33032 261.1
[M+K]+ 743.25966 212.6
[M+H-H2O]+ 687.29376 224.1
[M+HCOO]- 749.29470 257.3
[M+CH3COO]- 763.31035 267.1
[M+Na-2H]- 725.27117 235.3
[M]+ 704.29595 244.2
[M]- 704.29705 244.2
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.