CID 15958614

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[(2-methyl-5-nitrophenyl)amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C33H46N6O11S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=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/C33H46N6O11S/c1-9-19-16-33(19,28(42)37-51(47,48)22-12-13-22)36-26(40)24-15-21(49-29(43)34-23-14-20(39(45)46)11-10-18(23)2)17-38(24)27(41)25(31(3,4)5)35-30(44)50-32(6,7)8/h9-11,14,19,21-22,24-25H,1,12-13,15-17H2,2-8H3,(H,34,43)(H,35,44)(H,36,40)(H,37,42)/t19?,21-,24+,25-,33?/m1/s1
InChIKey
ANEHYUXUBFOJTK-NGERLTIISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-methyl-5-nitrophenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.29456 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.30184 215.7
[M+Na]+ 757.28378 225.1
[M-H]- 733.28728 221.0
[M+NH4]+ 752.32838 221.5
[M+K]+ 773.25772 215.6
[M+H-H2O]+ 717.29182 197.9
[M+HCOO]- 779.29276 223.4
[M+CH3COO]- 793.30841 274.7
[M+Na-2H]- 755.26923 248.9
[M]+ 734.29401 250.1
[M]- 734.29511 250.1
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.