CID 15958640

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

Structural Information

Molecular Formula
C33H46N6O12S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)NC4=C(C=C(C=C4)OC)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H46N6O12S/c1-9-18-16-33(18,28(42)37-52(47,48)21-11-12-21)36-26(40)24-15-20(50-29(43)34-22-13-10-19(49-8)14-23(22)39(45)46)17-38(24)27(41)25(31(2,3)4)35-30(44)51-32(5,6)7/h9-10,13-14,18,20-21,24-25H,1,11-12,15-17H2,2-8H3,(H,34,43)(H,35,44)(H,36,40)(H,37,42)/t18?,20-,24+,25-,33?/m1/s1
InChIKey
MLGMHCMIRASXCY-XJMGHPJDSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(4-methoxy-2-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

750.2894 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.29668 216.9
[M+Na]+ 773.27862 225.9
[M-H]- 749.28212 222.1
[M+NH4]+ 768.32322 222.5
[M+K]+ 789.25256 216.5
[M+H-H2O]+ 733.28666 199.1
[M+HCOO]- 795.28760 224.4
[M+CH3COO]- 809.30325 276.4
[M+Na-2H]- 771.26407 250.0
[M]+ 750.28885 250.2
[M]- 750.28995 250.2
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.